(2R)-N-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]pyrrolidine-2-carboxamide

C25H27ClN4O4 — CID 11866415

IUPAC(2R)-N-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CC[C@H](NC(=O)[C@H]3CCCN3)C[C@H]1C(=O)N2
InChIInChI=1S/C25H27ClN4O4/c1-34-22-7-5-15(26)12-17(22)14-4-6-19-18(11-14)25(33)30-10-8-16(13-21(30)24(32)29-19)28-23(31)20-3-2-9-27-20/h4-7,11-12,16,20-21,27H,2-3,8-10,13H2,1H3,(H,28,31)(H,29,32)/t16-,20+,21-/m0/s1
InChIKeyBXSOPNGMMDKMGE-DQLDELGASA-N
MW482.97 g/mol
LogP2.81
Rot. Bonds4

About (2R)-N-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]pyrrolidine-2-carboxamide

(2R)-N-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]pyrrolidine-2-carboxamide (PubChem CID 11866415) has the molecular formula C25H27ClN4O4 and a molecular weight of 482.97 g/mol. Its IUPAC name is (2R)-N-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]pyrrolidine-2-carboxamide
PubChem CID11866415
Molecular FormulaC25H27ClN4O4
Molecular Weight482.97 g/mol
Exact Mass482.17
IUPAC Name(2R)-N-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CC[C@H](NC(=O)[C@H]3CCCN3)C[C@H]1C(=O)N2
InChIInChI=1S/C25H27ClN4O4/c1-34-22-7-5-15(26)12-17(22)14-4-6-19-18(11-14)25(33)30-10-8-16(13-21(30)24(32)29-19)28-23(31)20-3-2-9-27-20/h4-7,11-12,16,20-21,27H,2-3,8-10,13H2,1H3,(H,28,31)(H,29,32)/t16-,20+,21-/m0/s1
InChIKeyBXSOPNGMMDKMGE-DQLDELGASA-N
XLogP2.81
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.97
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-N-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

N-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methylsulfanylacetamide
CID 11866401
1-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-propan-2-ylurea
CID 9424312
[2-[[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-8-yl]amino]-2-oxoethyl]-methylazanium
CID 9421159
(4aS)-9-(5-chloro-2-methoxyphenyl)-5,11-dioxo-N-propyl-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-3-carboxamide
CID 7142548
N-[2-(2,4-dimethoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methylsulfanylacetamide
CID 3697000
N-[(6aS,8S)-2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]piperidin-1-ium-4-carboxamide
CID 11866424
2-[2-[(4aS)-9-(5-chloro-2-methoxyphenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoethoxy]acetic acid
CID 26763576
(4R)-N-[(6aS,8S)-2-(4-methylsulfanylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-1,3-thiazolidine-4-carboxamide
CID 11882905
N-[2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-ethylbutanamide
CID 5020440
N-[2-(4-chlorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3,3-dimethylbutanamide
CID 3729993
N-[(6aS,7S)-2-(5-chloro-2-methoxyphenyl)-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-1,5-dimethylpyrazole-3-carboxamide
CID 11866019
N-[(6aS,8S)-2-(2,4-difluorophenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-2-methoxyacetamide
CID 9424300

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]pyrrolidine-2-carboxamide (CID 11866415) is (2R)-N-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]pyrrolidine-2-carboxamide is COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CC[C@H](NC(=O)[C@H]3CCCN3)C[C@H]1C(=O)N2.
What is the InChIKey of (2R)-N-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]pyrrolidine-2-carboxamide?
The InChIKey is BXSOPNGMMDKMGE-DQLDELGASA-N. The full InChI is InChI=1S/C25H27ClN4O4/c1-34-22-7-5-15(26)12-17(22)14-4-6-19-18(11-14)25(33)30-10-8-16(13-21(30)24(32)29-19)28-23(31)20-3-2-9-27-20/h4-7,11-12,16,20-21,27H,2-3,8-10,13H2,1H3,(H,28,31)(H,29,32)/t16-,20+,21-/m0/s1.
What are the key properties of (2R)-N-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]pyrrolidine-2-carboxamide?
(2R)-N-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]pyrrolidine-2-carboxamide has a molecular weight of 482.97 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11866415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).