1-[4-acetamido-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;ethyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate;methyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate;phenyl N-[4-(5-butyl-2-methyl-4-oxo-6-propyl-6,7-dihydropyrazolo[2,3-a]pyrazin-8-ium-1-yl)-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate

C133H161N20O19+ — CID 158832296

About 1-[4-acetamido-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;ethyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate;methyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate;phenyl N-[4-(5-butyl-2-methyl-4-oxo-6-propyl-6,7-dihydropyrazolo[2,3-a]pyrazin-8-ium-1-yl)-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate

1-[4-acetamido-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;ethyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate;methyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate;phenyl N-[4-(5-butyl-2-methyl-4-oxo-6-propyl-6,7-dihydropyrazolo[2,3-a]pyrazin-8-ium-1-yl)-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate (PubChem CID 158832296) has the molecular formula C133H161N20O19+ and a molecular weight of 2343.87 g/mol. Its IUPAC name is 1-[4-acetamido-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;ethyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate;methyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate;phenyl N-[4-(5-butyl-2-methyl-4-oxo-6-propyl-6,7-dihydropyrazolo[2,3-a]pyrazin-8-ium-1-yl)-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate.

Molecular Properties

• Compound Name: 1-[4-acetamido-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;ethyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate;methyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate;phenyl N-[4-(5-butyl-2-methyl-4-oxo-6-propyl-6,7-dihydropyrazolo[2,3-a]pyrazin-8-ium-1-yl)-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate
• PubChem CID: 158832296
• Molecular Formula: C133H161N20O19+
• Molecular Weight: 2343.87 g/mol
• Exact Mass: 2342.22
• IUPAC Name: 1-[4-acetamido-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;ethyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate;methyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate;phenyl N-[4-(5-butyl-2-methyl-4-oxo-6-propyl-6,7-dihydropyrazolo[2,3-a]pyrazin-8-ium-1-yl)-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(C)=O)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc2n(n1)-c1ccc(NC(=O)OC)cc1C(=O)N1Cc3ccccc3C[C@H]1CO2.CCCCN(CCCC)C(=O)c1cc2n(n1)-c1ccc(NC(=O)OCC)cc1C(=O)N1Cc3ccccc3C[C@H]1CO2.CCCCN1C(=O)c2cc(C)n(-c3ccc(NC(=O)Oc4ccccc4)cc3C(=O)N3Cc4ccccc4C[C@H]3CO)[n+]2CC1CCC
• InChI: InChI=1S/C38H43N5O5.C32H39N5O5.C32H41N5O4.C31H37N5O5/c1-4-6-19-40-30(12-5-2)24-42-35(37(40)46)20-26(3)43(42)34-18-17-29(39-38(47)48-32-15-8-7-9-16-32)22-33(34)36(45)41-23-28-14-11-10-13-27(28)21-31(41)25-44;1-4-7-15-35(16-8-5-2)31(39)27-19-29-37(34-27)28-14-13-24(33-32(40)41-6-3)18-26(28)30(38)36-20-23-12-10-9-11-22(23)17-25(36)21-42-29;1-5-7-15-35(16-8-6-2)32(41)29-17-22(3)37(34-29)30-14-13-26(33-23(4)39)19-28(30)31(40)36-20-25-12-10-9-11-24(25)18-27(36)21-38;1-4-6-14-34(15-7-5-2)30(38)26-18-28-36(33-26)27-13-12-23(32-31(39)40-3)17-25(27)29(37)35-19-22-11-9-8-10-21(22)16-24(35)20-41-28/h7-11,13-18,20,22,30-31,44H,4-6,12,19,21,23-25H2,1-3H3;9-14,18-19,25H,4-8,15-17,20-21H2,1-3H3,(H,33,40);9-14,17,19,27,38H,5-8,15-16,18,20-21H2,1-4H3,(H,33,39);8-13,17-18,24H,4-7,14-16,19-20H2,1-3H3,(H,32,39)/p+1/t30?,31-;25-;27-;24-/m0000/s1
• InChIKey: WKWIXMHSIVCPBQ-MBQYRYKWSA-O
• XLogP: 20.90
• TPSA: 427.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 38
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2343.87
LogP ≤ 5	20.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-acetamido-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;ethyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate;methyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate;phenyl N-[4-(5-butyl-2-methyl-4-oxo-6-propyl-6,7-dihydropyrazolo[2,3-a]pyrazin-8-ium-1-yl)-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate?

The IUPAC name of 1-[4-acetamido-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;ethyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate;methyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate;phenyl N-[4-(5-butyl-2-methyl-4-oxo-6-propyl-6,7-dihydropyrazolo[2,3-a]pyrazin-8-ium-1-yl)-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate (CID 158832296) is 1-[4-acetamido-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;ethyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate;methyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate;phenyl N-[4-(5-butyl-2-methyl-4-oxo-6-propyl-6,7-dihydropyrazolo[2,3-a]pyrazin-8-ium-1-yl)-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate.

What is the SMILES notation for 1-[4-acetamido-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;ethyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate;methyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate;phenyl N-[4-(5-butyl-2-methyl-4-oxo-6-propyl-6,7-dihydropyrazolo[2,3-a]pyrazin-8-ium-1-yl)-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate?

The canonical SMILES for 1-[4-acetamido-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;ethyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate;methyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate;phenyl N-[4-(5-butyl-2-methyl-4-oxo-6-propyl-6,7-dihydropyrazolo[2,3-a]pyrazin-8-ium-1-yl)-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(C)=O)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc2n(n1)-c1ccc(NC(=O)OC)cc1C(=O)N1Cc3ccccc3C[C@H]1CO2.CCCCN(CCCC)C(=O)c1cc2n(n1)-c1ccc(NC(=O)OCC)cc1C(=O)N1Cc3ccccc3C[C@H]1CO2.CCCCN1C(=O)c2cc(C)n(-c3ccc(NC(=O)Oc4ccccc4)cc3C(=O)N3Cc4ccccc4C[C@H]3CO)[n+]2CC1CCC.

What is the InChIKey of 1-[4-acetamido-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;ethyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate;methyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate;phenyl N-[4-(5-butyl-2-methyl-4-oxo-6-propyl-6,7-dihydropyrazolo[2,3-a]pyrazin-8-ium-1-yl)-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate?

The InChIKey is WKWIXMHSIVCPBQ-MBQYRYKWSA-O. The full InChI is InChI=1S/C38H43N5O5.C32H39N5O5.C32H41N5O4.C31H37N5O5/c1-4-6-19-40-30(12-5-2)24-42-35(37(40)46)20-26(3)43(42)34-18-17-29(39-38(47)48-32-15-8-7-9-16-32)22-33(34)36(45)41-23-28-14-11-10-13-27(28)21-31(41)25-44;1-4-7-15-35(16-8-5-2)31(39)27-19-29-37(34-27)28-14-13-24(33-32(40)41-6-3)18-26(28)30(38)36-20-23-12-10-9-11-22(23)17-25(36)21-42-29;1-5-7-15-35(16-8-6-2)32(41)29-17-22(3)37(34-29)30-14-13-26(33-23(4)39)19-28(30)31(40)36-20-25-12-10-9-11-24(25)18-27(36)21-38;1-4-6-14-34(15-7-5-2)30(38)26-18-28-36(33-26)27-13-12-23(32-31(39)40-3)17-25(27)29(37)35-19-22-11-9-8-10-21(22)16-24(35)20-41-28/h7-11,13-18,20,22,30-31,44H,4-6,12,19,21,23-25H2,1-3H3;9-14,18-19,25H,4-8,15-17,20-21H2,1-3H3,(H,33,40);9-14,17,19,27,38H,5-8,15-16,18,20-21H2,1-4H3,(H,33,39);8-13,17-18,24H,4-7,14-16,19-20H2,1-3H3,(H,32,39)/p+1/t30?,31-;25-;27-;24-/m0000/s1.

What are the key properties of 1-[4-acetamido-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;ethyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate;methyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate;phenyl N-[4-(5-butyl-2-methyl-4-oxo-6-propyl-6,7-dihydropyrazolo[2,3-a]pyrazin-8-ium-1-yl)-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate?

1-[4-acetamido-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;ethyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate;methyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate;phenyl N-[4-(5-butyl-2-methyl-4-oxo-6-propyl-6,7-dihydropyrazolo[2,3-a]pyrazin-8-ium-1-yl)-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate has a molecular weight of 2343.87 g/mol, XLogP of 20.90, 38 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-acetamido-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;ethyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate;methyl N-[(16S)-11-(dibutylcarbamoyl)-2-oxo-14-oxa-1,9,10-triazapentacyclo[14.8.0.03,8.09,13.018,23]tetracosa-3(8),4,6,10,12,18,20,22-octaen-5-yl]carbamate;phenyl N-[4-(5-butyl-2-methyl-4-oxo-6-propyl-6,7-dihydropyrazolo[2,3-a]pyrazin-8-ium-1-yl)-3-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]carbamate is sourced from PubChem (CID 158832296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).