N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-pyridin-3-ylacetyl)-1,3-dihydroisoindol-5-yl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide

C53H54N6O5 — CID 121453889

IUPACN-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-pyridin-3-ylacetyl)-1,3-dihydroisoindol-5-yl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCN(C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)Cc2cccnc2)C3)n2c1CCCC2)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C53H54N6O5/c1-55(43-16-18-45(19-17-43)64-36-37-10-3-2-4-11-37)52(61)48-30-50(58-21-8-7-15-49(48)58)46-28-41-32-57(51(60)26-38-12-9-20-54-31-38)33-42(41)29-47(46)53(62)59-34-40-14-6-5-13-39(40)27-44(59)35-56-22-24-63-25-23-56/h2-6,9-14,16-20,28-31,44H,7-8,15,21-27,32-36H2,1H3/t44-/m0/s1
InChIKeyJTUFRIWMLAPZHJ-SJARJILFSA-N
MW855.05 g/mol
LogP7.73
Rot. Bonds11

About N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-pyridin-3-ylacetyl)-1,3-dihydroisoindol-5-yl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide

N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-pyridin-3-ylacetyl)-1,3-dihydroisoindol-5-yl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 121453889) has the molecular formula C53H54N6O5 and a molecular weight of 855.05 g/mol. Its IUPAC name is N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-pyridin-3-ylacetyl)-1,3-dihydroisoindol-5-yl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound NameN-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-pyridin-3-ylacetyl)-1,3-dihydroisoindol-5-yl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID121453889
Molecular FormulaC53H54N6O5
Molecular Weight855.05 g/mol
Exact Mass854.42
IUPAC NameN-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-pyridin-3-ylacetyl)-1,3-dihydroisoindol-5-yl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCN(C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)Cc2cccnc2)C3)n2c1CCCC2)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C53H54N6O5/c1-55(43-16-18-45(19-17-43)64-36-37-10-3-2-4-11-37)52(61)48-30-50(58-21-8-7-15-49(48)58)46-28-41-32-57(51(60)26-38-12-9-20-54-31-38)33-42(41)29-47(46)53(62)59-34-40-14-6-5-13-39(40)27-44(59)35-56-22-24-63-25-23-56/h2-6,9-14,16-20,28-31,44H,7-8,15,21-27,32-36H2,1H3/t44-/m0/s1
InChIKeyJTUFRIWMLAPZHJ-SJARJILFSA-N
XLogP7.73
TPSA100.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.05
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-pyridin-3-ylacetyl)-1,3-dihydroisoindol-5-yl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-pyridin-3-ylacetyl)-1,3-dihydroisoindol-5-yl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The IUPAC name of N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-pyridin-3-ylacetyl)-1,3-dihydroisoindol-5-yl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 121453889) is N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-pyridin-3-ylacetyl)-1,3-dihydroisoindol-5-yl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide.
What is the SMILES notation for N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-pyridin-3-ylacetyl)-1,3-dihydroisoindol-5-yl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The canonical SMILES for N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-pyridin-3-ylacetyl)-1,3-dihydroisoindol-5-yl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide is CN(C(=O)c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)Cc2cccnc2)C3)n2c1CCCC2)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-pyridin-3-ylacetyl)-1,3-dihydroisoindol-5-yl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is JTUFRIWMLAPZHJ-SJARJILFSA-N. The full InChI is InChI=1S/C53H54N6O5/c1-55(43-16-18-45(19-17-43)64-36-37-10-3-2-4-11-37)52(61)48-30-50(58-21-8-7-15-49(48)58)46-28-41-32-57(51(60)26-38-12-9-20-54-31-38)33-42(41)29-47(46)53(62)59-34-40-14-6-5-13-39(40)27-44(59)35-56-22-24-63-25-23-56/h2-6,9-14,16-20,28-31,44H,7-8,15,21-27,32-36H2,1H3/t44-/m0/s1.
What are the key properties of N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-pyridin-3-ylacetyl)-1,3-dihydroisoindol-5-yl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide?
N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-pyridin-3-ylacetyl)-1,3-dihydroisoindol-5-yl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 855.05 g/mol, XLogP of 7.73, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[6-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-pyridin-3-ylacetyl)-1,3-dihydroisoindol-5-yl]-N-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 121453889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).