N-(4-hydroxyphenyl)-N-[[3-(4-methylpiperazine-1-carbonyl)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

C50H54N6O7 — CID 165155825

About N-(4-hydroxyphenyl)-N-[[3-(4-methylpiperazine-1-carbonyl)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

N-(4-hydroxyphenyl)-N-[[3-(4-methylpiperazine-1-carbonyl)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 (PubChem CID 165155825) has the molecular formula C50H54N6O7 and a molecular weight of 851.02 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-N-[[3-(4-methylpiperazine-1-carbonyl)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.

Molecular Properties

• Compound Name: N-(4-hydroxyphenyl)-N-[[3-(4-methylpiperazine-1-carbonyl)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
• PubChem CID: 165155825
• Molecular Formula: C50H54N6O7
• Molecular Weight: 851.02 g/mol
• Exact Mass: 850.41
• IUPAC Name: N-(4-hydroxyphenyl)-N-[[3-(4-methylpiperazine-1-carbonyl)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
• SMILES: CN1CCN(C(=O)c2cccc(CN(C(=O)c3cc(-c4cc5c(cc4C(=O)N4Cc6ccccc6C[C@H]4CN4CCOCC4)OCO5)n4c3CCCC4)c3ccc(O)cc3)c2)CC1
• InChI: InChI=1S/C50H54N6O7/c1-51-17-19-53(20-18-51)48(58)36-10-6-7-34(25-36)30-55(38-12-14-40(57)15-13-38)50(60)43-27-45(54-16-5-4-11-44(43)54)41-28-46-47(63-33-62-46)29-42(41)49(59)56-31-37-9-3-2-8-35(37)26-39(56)32-52-21-23-61-24-22-52/h2-3,6-10,12-15,25,27-29,39,57H,4-5,11,16-24,26,30-33H2,1H3/t39-/m0/s1
• InChIKey: FGVRBWRWEYUTCO-KDXMTYKHSA-N
• XLogP: 6.06
• TPSA: 120.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.02
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-N-[[3-(4-methylpiperazine-1-carbonyl)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?

The IUPAC name of N-(4-hydroxyphenyl)-N-[[3-(4-methylpiperazine-1-carbonyl)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 (CID 165155825) is N-(4-hydroxyphenyl)-N-[[3-(4-methylpiperazine-1-carbonyl)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.

What is the SMILES notation for N-(4-hydroxyphenyl)-N-[[3-(4-methylpiperazine-1-carbonyl)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?

The canonical SMILES for N-(4-hydroxyphenyl)-N-[[3-(4-methylpiperazine-1-carbonyl)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 is CN1CCN(C(=O)c2cccc(CN(C(=O)c3cc(-c4cc5c(cc4C(=O)N4Cc6ccccc6C[C@H]4CN4CCOCC4)OCO5)n4c3CCCC4)c3ccc(O)cc3)c2)CC1.

What is the InChIKey of N-(4-hydroxyphenyl)-N-[[3-(4-methylpiperazine-1-carbonyl)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?

The InChIKey is FGVRBWRWEYUTCO-KDXMTYKHSA-N. The full InChI is InChI=1S/C50H54N6O7/c1-51-17-19-53(20-18-51)48(58)36-10-6-7-34(25-36)30-55(38-12-14-40(57)15-13-38)50(60)43-27-45(54-16-5-4-11-44(43)54)41-28-46-47(63-33-62-46)29-42(41)49(59)56-31-37-9-3-2-8-35(37)26-39(56)32-52-21-23-61-24-22-52/h2-3,6-10,12-15,25,27-29,39,57H,4-5,11,16-24,26,30-33H2,1H3/t39-/m0/s1.

What are the key properties of N-(4-hydroxyphenyl)-N-[[3-(4-methylpiperazine-1-carbonyl)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?

N-(4-hydroxyphenyl)-N-[[3-(4-methylpiperazine-1-carbonyl)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 has a molecular weight of 851.02 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-hydroxyphenyl)-N-[[3-(4-methylpiperazine-1-carbonyl)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 is sourced from PubChem (CID 165155825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).