1-[4-(benzylcarbamoylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;(16S)-N,N-dibutyl-5-(ethylcarbamoylamino)-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-octaene-11-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide

C109H134N18O12 — CID 158259787

About 1-[4-(benzylcarbamoylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;(16S)-N,N-dibutyl-5-(ethylcarbamoylamino)-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-octaene-11-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide

1-[4-(benzylcarbamoylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;(16S)-N,N-dibutyl-5-(ethylcarbamoylamino)-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-octaene-11-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide (PubChem CID 158259787) has the molecular formula C109H134N18O12 and a molecular weight of 1888.38 g/mol. Its IUPAC name is 1-[4-(benzylcarbamoylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;(16S)-N,N-dibutyl-5-(ethylcarbamoylamino)-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-octaene-11-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[4-(benzylcarbamoylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;(16S)-N,N-dibutyl-5-(ethylcarbamoylamino)-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-octaene-11-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 158259787
• Molecular Formula: C109H134N18O12
• Molecular Weight: 1888.38 g/mol
• Exact Mass: 1887.04
• IUPAC Name: 1-[4-(benzylcarbamoylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;(16S)-N,N-dibutyl-5-(ethylcarbamoylamino)-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-octaene-11-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide
• SMILES: CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)NCc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)N[C@@H](C)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc2n(n1)-c1ccc(NC(=O)NCC)cc1C(=O)N1Cc3ccccc3C[C@H]1CO2
• InChI: InChI=1S/C39H48N6O4.C38H46N6O4.C32H40N6O4/c1-5-7-20-43(21-8-6-2)38(48)35-22-27(3)45(42-35)36-19-18-32(41-39(49)40-28(4)29-14-10-9-11-15-29)24-34(36)37(47)44-25-31-17-13-12-16-30(31)23-33(44)26-46;1-4-6-19-42(20-7-5-2)37(47)34-21-27(3)44(41-34)35-18-17-31(40-38(48)39-24-28-13-9-8-10-14-28)23-33(35)36(46)43-25-30-16-12-11-15-29(30)22-32(43)26-45;1-4-7-15-36(16-8-5-2)31(40)27-19-29-38(35-27)28-14-13-24(34-32(41)33-6-3)18-26(28)30(39)37-20-23-12-10-9-11-22(23)17-25(37)21-42-29/h9-19,22,24,28,33,46H,5-8,20-21,23,25-26H2,1-4H3,(H2,40,41,49);8-18,21,23,32,45H,4-7,19-20,22,24-26H2,1-3H3,(H2,39,40,48);9-14,18-19,25H,4-8,15-17,20-21H2,1-3H3,(H2,33,34,41)/t28-,33-;32-;25-/m000/s1
• InChIKey: GHSVZMUHRNAODE-QPIRWENWSA-N
• XLogP: 17.79
• TPSA: 348.40 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 35
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1888.38
LogP ≤ 5	17.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzylcarbamoylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;(16S)-N,N-dibutyl-5-(ethylcarbamoylamino)-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-octaene-11-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of 1-[4-(benzylcarbamoylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;(16S)-N,N-dibutyl-5-(ethylcarbamoylamino)-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-octaene-11-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide (CID 158259787) is 1-[4-(benzylcarbamoylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;(16S)-N,N-dibutyl-5-(ethylcarbamoylamino)-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-octaene-11-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for 1-[4-(benzylcarbamoylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;(16S)-N,N-dibutyl-5-(ethylcarbamoylamino)-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-octaene-11-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for 1-[4-(benzylcarbamoylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;(16S)-N,N-dibutyl-5-(ethylcarbamoylamino)-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-octaene-11-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide is CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)NCc3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccc(NC(=O)N[C@@H](C)c3ccccc3)cc2C(=O)N2Cc3ccccc3C[C@H]2CO)n1.CCCCN(CCCC)C(=O)c1cc2n(n1)-c1ccc(NC(=O)NCC)cc1C(=O)N1Cc3ccccc3C[C@H]1CO2.

What is the InChIKey of 1-[4-(benzylcarbamoylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;(16S)-N,N-dibutyl-5-(ethylcarbamoylamino)-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-octaene-11-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide?

The InChIKey is GHSVZMUHRNAODE-QPIRWENWSA-N. The full InChI is InChI=1S/C39H48N6O4.C38H46N6O4.C32H40N6O4/c1-5-7-20-43(21-8-6-2)38(48)35-22-27(3)45(42-35)36-19-18-32(41-39(49)40-28(4)29-14-10-9-11-15-29)24-34(36)37(47)44-25-31-17-13-12-16-30(31)23-33(44)26-46;1-4-6-19-42(20-7-5-2)37(47)34-21-27(3)44(41-34)35-18-17-31(40-38(48)39-24-28-13-9-8-10-14-28)23-33(35)36(46)43-25-30-16-12-11-15-29(30)22-32(43)26-45;1-4-7-15-36(16-8-5-2)31(40)27-19-29-38(35-27)28-14-13-24(34-32(41)33-6-3)18-26(28)30(39)37-20-23-12-10-9-11-22(23)17-25(37)21-42-29/h9-19,22,24,28,33,46H,5-8,20-21,23,25-26H2,1-4H3,(H2,40,41,49);8-18,21,23,32,45H,4-7,19-20,22,24-26H2,1-3H3,(H2,39,40,48);9-14,18-19,25H,4-8,15-17,20-21H2,1-3H3,(H2,33,34,41)/t28-,33-;32-;25-/m000/s1.

What are the key properties of 1-[4-(benzylcarbamoylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;(16S)-N,N-dibutyl-5-(ethylcarbamoylamino)-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-octaene-11-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide?

1-[4-(benzylcarbamoylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;(16S)-N,N-dibutyl-5-(ethylcarbamoylamino)-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-octaene-11-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide has a molecular weight of 1888.38 g/mol, XLogP of 17.79, 35 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(benzylcarbamoylamino)-2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-5-methylpyrazole-3-carboxamide;(16S)-N,N-dibutyl-5-(ethylcarbamoylamino)-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-octaene-11-carboxamide;N,N-dibutyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[[(1S)-1-phenylethyl]carbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 158259787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).