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

C45H45N5O7 — CID 165155896

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

N-[(3-carbamoylphenyl)methyl]-N-(4-hydroxyphenyl)-3-[6-[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 165155896) has the molecular formula C45H45N5O7 and a molecular weight of 767.88 g/mol. Its IUPAC name is N-[(3-carbamoylphenyl)methyl]-N-(4-hydroxyphenyl)-3-[6-[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-[(3-carbamoylphenyl)methyl]-N-(4-hydroxyphenyl)-3-[6-[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: 165155896
• Molecular Formula: C45H45N5O7
• Molecular Weight: 767.88 g/mol
• Exact Mass: 767.33
• IUPAC Name: N-[(3-carbamoylphenyl)methyl]-N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
• SMILES: NC(=O)c1cccc(CN(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5CC3CN3CCOCC3)OCO4)n3c2CCCC3)c2ccc(O)cc2)c1
• InChI: InChI=1S/C45H45N5O7/c46-43(52)31-9-5-6-29(20-31)25-49(33-11-13-35(51)14-12-33)45(54)38-22-40(48-15-4-3-10-39(38)48)36-23-41-42(57-28-56-41)24-37(36)44(53)50-26-32-8-2-1-7-30(32)21-34(50)27-47-16-18-55-19-17-47/h1-2,5-9,11-14,20,22-24,34,51H,3-4,10,15-19,21,25-28H2,(H2,46,52)
• InChIKey: LTVMZDVHNVDBIA-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 139.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.88
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(3-carbamoylphenyl)methyl]-N-(4-hydroxyphenyl)-3-[6-[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-[(3-carbamoylphenyl)methyl]-N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 165155896) is N-[(3-carbamoylphenyl)methyl]-N-(4-hydroxyphenyl)-3-[6-[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-[(3-carbamoylphenyl)methyl]-N-(4-hydroxyphenyl)-3-[6-[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-[(3-carbamoylphenyl)methyl]-N-(4-hydroxyphenyl)-3-[6-[3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1,3-benzodioxol-5-yl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is NC(=O)c1cccc(CN(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5CC3CN3CCOCC3)OCO4)n3c2CCCC3)c2ccc(O)cc2)c1.

What is the InChIKey of N-[(3-carbamoylphenyl)methyl]-N-(4-hydroxyphenyl)-3-[6-[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 LTVMZDVHNVDBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45N5O7/c46-43(52)31-9-5-6-29(20-31)25-49(33-11-13-35(51)14-12-33)45(54)38-22-40(48-15-4-3-10-39(38)48)36-23-41-42(57-28-56-41)24-37(36)44(53)50-26-32-8-2-1-7-30(32)21-34(50)27-47-16-18-55-19-17-47/h1-2,5-9,11-14,20,22-24,34,51H,3-4,10,15-19,21,25-28H2,(H2,46,52).

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

N-[(3-carbamoylphenyl)methyl]-N-(4-hydroxyphenyl)-3-[6-[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 767.88 g/mol, XLogP of 5.77, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-carbamoylphenyl)methyl]-N-(4-hydroxyphenyl)-3-[6-[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 165155896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).