N-(4-hydroxyphenyl)-N-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride

C48H52ClN5O8 — CID 165155880

About N-(4-hydroxyphenyl)-N-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride

N-(4-hydroxyphenyl)-N-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride (PubChem CID 165155880) has the molecular formula C48H52ClN5O8 and a molecular weight of 862.42 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-N-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-(4-hydroxyphenyl)-N-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride
• PubChem CID: 165155880
• Molecular Formula: C48H52ClN5O8
• Molecular Weight: 862.42 g/mol
• Exact Mass: 861.35
• IUPAC Name: N-(4-hydroxyphenyl)-N-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride
• SMILES: COCCNC(=O)c1ccc(CN(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3CN3CCOCC3)OCO4)n3c2CCCC3)c2ccc(O)cc2)cc1.Cl
• InChI: InChI=1S/C48H51N5O8.ClH/c1-58-21-17-49-46(55)33-11-9-32(10-12-33)28-52(36-13-15-38(54)16-14-36)48(57)41-25-43(51-18-5-4-8-42(41)51)39-26-44-45(61-31-60-44)27-40(39)47(56)53-29-35-7-3-2-6-34(35)24-37(53)30-50-19-22-59-23-20-50;/h2-3,6-7,9-16,25-27,37,54H,4-5,8,17-24,28-31H2,1H3,(H,49,55);1H/t37-;/m0./s1
• InChIKey: HHBJDRGMIXXCMM-JFRIYMKVSA-N
• XLogP: 6.47
• TPSA: 135.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.42
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-N-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride?

The IUPAC name of N-(4-hydroxyphenyl)-N-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride (CID 165155880) is N-(4-hydroxyphenyl)-N-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride.

What is the SMILES notation for N-(4-hydroxyphenyl)-N-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride?

The canonical SMILES for N-(4-hydroxyphenyl)-N-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride is COCCNC(=O)c1ccc(CN(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5C[C@H]3CN3CCOCC3)OCO4)n3c2CCCC3)c2ccc(O)cc2)cc1.Cl.

What is the InChIKey of N-(4-hydroxyphenyl)-N-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride?

The InChIKey is HHBJDRGMIXXCMM-JFRIYMKVSA-N. The full InChI is InChI=1S/C48H51N5O8.ClH/c1-58-21-17-49-46(55)33-11-9-32(10-12-33)28-52(36-13-15-38(54)16-14-36)48(57)41-25-43(51-18-5-4-8-42(41)51)39-26-44-45(61-31-60-44)27-40(39)47(56)53-29-35-7-3-2-6-34(35)24-37(53)30-50-19-22-59-23-20-50;/h2-3,6-7,9-16,25-27,37,54H,4-5,8,17-24,28-31H2,1H3,(H,49,55);1H/t37-;/m0./s1.

What are the key properties of N-(4-hydroxyphenyl)-N-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride?

N-(4-hydroxyphenyl)-N-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride has a molecular weight of 862.42 g/mol, XLogP of 6.47, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-hydroxyphenyl)-N-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide;hydrochloride is sourced from PubChem (CID 165155880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).