N-(4-hydroxyphenyl)-N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenoxyacetyl)-1,3-dihydroisoindol-5-yl]indolizine-1-carboxamide

C47H45N5O6 — CID 121453804

IUPACN-(4-hydroxyphenyl)-N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenoxyacetyl)-1,3-dihydroisoindol-5-yl]indolizine-1-carboxamide
SMILESCN(C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)COc2ccccc2)C3)n2ccccc12)c1ccc(O)cc1
InChIInChI=1S/C47H45N5O6/c1-48(36-14-16-38(53)17-15-36)46(55)42-26-44(51-18-8-7-13-43(42)51)40-24-34-27-50(45(54)31-58-39-11-3-2-4-12-39)28-35(34)25-41(40)47(56)52-29-33-10-6-5-9-32(33)23-37(52)30-49-19-21-57-22-20-49/h2-18,24-26,37,53H,19-23,27-31H2,1H3/t37-/m0/s1
InChIKeyZXWVPDDTZQQCRH-QNGWXLTQSA-N
MW775.91 g/mol
LogP6.41
Rot. Bonds9

About N-(4-hydroxyphenyl)-N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenoxyacetyl)-1,3-dihydroisoindol-5-yl]indolizine-1-carboxamide

N-(4-hydroxyphenyl)-N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenoxyacetyl)-1,3-dihydroisoindol-5-yl]indolizine-1-carboxamide (PubChem CID 121453804) has the molecular formula C47H45N5O6 and a molecular weight of 775.91 g/mol. Its IUPAC name is N-(4-hydroxyphenyl)-N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenoxyacetyl)-1,3-dihydroisoindol-5-yl]indolizine-1-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxyphenyl)-N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenoxyacetyl)-1,3-dihydroisoindol-5-yl]indolizine-1-carboxamide
PubChem CID121453804
Molecular FormulaC47H45N5O6
Molecular Weight775.91 g/mol
Exact Mass775.34
IUPAC NameN-(4-hydroxyphenyl)-N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenoxyacetyl)-1,3-dihydroisoindol-5-yl]indolizine-1-carboxamide
SMILESCN(C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)COc2ccccc2)C3)n2ccccc12)c1ccc(O)cc1
InChIInChI=1S/C47H45N5O6/c1-48(36-14-16-38(53)17-15-36)46(55)42-26-44(51-18-8-7-13-43(42)51)40-24-34-27-50(45(54)31-58-39-11-3-2-4-12-39)28-35(34)25-41(40)47(56)52-29-33-10-6-5-9-32(33)23-37(52)30-49-19-21-57-22-20-49/h2-18,24-26,37,53H,19-23,27-31H2,1H3/t37-/m0/s1
InChIKeyZXWVPDDTZQQCRH-QNGWXLTQSA-N
XLogP6.41
TPSA107.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.91
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(4-hydroxyphenyl)-N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenoxyacetyl)-1,3-dihydroisoindol-5-yl]indolizine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxyphenyl)-N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenoxyacetyl)-1,3-dihydroisoindol-5-yl]indolizine-1-carboxamide?
The IUPAC name of N-(4-hydroxyphenyl)-N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenoxyacetyl)-1,3-dihydroisoindol-5-yl]indolizine-1-carboxamide (CID 121453804) is N-(4-hydroxyphenyl)-N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenoxyacetyl)-1,3-dihydroisoindol-5-yl]indolizine-1-carboxamide.
What is the SMILES notation for N-(4-hydroxyphenyl)-N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenoxyacetyl)-1,3-dihydroisoindol-5-yl]indolizine-1-carboxamide?
The canonical SMILES for N-(4-hydroxyphenyl)-N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenoxyacetyl)-1,3-dihydroisoindol-5-yl]indolizine-1-carboxamide is CN(C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)COc2ccccc2)C3)n2ccccc12)c1ccc(O)cc1.
What is the InChIKey of N-(4-hydroxyphenyl)-N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenoxyacetyl)-1,3-dihydroisoindol-5-yl]indolizine-1-carboxamide?
The InChIKey is ZXWVPDDTZQQCRH-QNGWXLTQSA-N. The full InChI is InChI=1S/C47H45N5O6/c1-48(36-14-16-38(53)17-15-36)46(55)42-26-44(51-18-8-7-13-43(42)51)40-24-34-27-50(45(54)31-58-39-11-3-2-4-12-39)28-35(34)25-41(40)47(56)52-29-33-10-6-5-9-32(33)23-37(52)30-49-19-21-57-22-20-49/h2-18,24-26,37,53H,19-23,27-31H2,1H3/t37-/m0/s1.
What are the key properties of N-(4-hydroxyphenyl)-N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenoxyacetyl)-1,3-dihydroisoindol-5-yl]indolizine-1-carboxamide?
N-(4-hydroxyphenyl)-N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenoxyacetyl)-1,3-dihydroisoindol-5-yl]indolizine-1-carboxamide has a molecular weight of 775.91 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxyphenyl)-N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenoxyacetyl)-1,3-dihydroisoindol-5-yl]indolizine-1-carboxamide is sourced from PubChem (CID 121453804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).