methyl N-[9-[3-(3-chlorophenyl)pyrrolidine-1-carbonyl]-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]carbamate

C27H31ClN4O5 — CID 118931283

IUPACmethyl N-[9-[3-(3-chlorophenyl)pyrrolidine-1-carbonyl]-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCCCC(C(=O)N1CCC(c3cccc(Cl)c3)C1)NC2=O
InChIInChI=1S/C27H31ClN4O5/c1-37-27(36)29-20-10-11-21-23(15-20)30-24(33)9-4-2-3-8-22(31-25(21)34)26(35)32-13-12-18(16-32)17-6-5-7-19(28)14-17/h5-7,10-11,14-15,18,22H,2-4,8-9,12-13,16H2,1H3,(H,29,36)(H,30,33)(H,31,34)
InChIKeyIMVKYBVDJWTGHH-UHFFFAOYSA-N
MW527.02 g/mol
LogP4.54
Rot. Bonds3

About methyl N-[9-[3-(3-chlorophenyl)pyrrolidine-1-carbonyl]-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]carbamate

methyl N-[9-[3-(3-chlorophenyl)pyrrolidine-1-carbonyl]-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]carbamate (PubChem CID 118931283) has the molecular formula C27H31ClN4O5 and a molecular weight of 527.02 g/mol. Its IUPAC name is methyl N-[9-[3-(3-chlorophenyl)pyrrolidine-1-carbonyl]-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[9-[3-(3-chlorophenyl)pyrrolidine-1-carbonyl]-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]carbamate
PubChem CID118931283
Molecular FormulaC27H31ClN4O5
Molecular Weight527.02 g/mol
Exact Mass526.20
IUPAC Namemethyl N-[9-[3-(3-chlorophenyl)pyrrolidine-1-carbonyl]-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCCCC(C(=O)N1CCC(c3cccc(Cl)c3)C1)NC2=O
InChIInChI=1S/C27H31ClN4O5/c1-37-27(36)29-20-10-11-21-23(15-20)30-24(33)9-4-2-3-8-22(31-25(21)34)26(35)32-13-12-18(16-32)17-6-5-7-19(28)14-17/h5-7,10-11,14-15,18,22H,2-4,8-9,12-13,16H2,1H3,(H,29,36)(H,30,33)(H,31,34)
InChIKeyIMVKYBVDJWTGHH-UHFFFAOYSA-N
XLogP4.54
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.02
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl N-[9-[3-(3-chlorophenyl)pyrrolidine-1-carbonyl]-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[9-[3-(3-chlorophenyl)pyrrolidine-1-carbonyl]-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]carbamate?
The IUPAC name of methyl N-[9-[3-(3-chlorophenyl)pyrrolidine-1-carbonyl]-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]carbamate (CID 118931283) is methyl N-[9-[3-(3-chlorophenyl)pyrrolidine-1-carbonyl]-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]carbamate.
What is the SMILES notation for methyl N-[9-[3-(3-chlorophenyl)pyrrolidine-1-carbonyl]-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]carbamate?
The canonical SMILES for methyl N-[9-[3-(3-chlorophenyl)pyrrolidine-1-carbonyl]-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CCCCCC(C(=O)N1CCC(c3cccc(Cl)c3)C1)NC2=O.
What is the InChIKey of methyl N-[9-[3-(3-chlorophenyl)pyrrolidine-1-carbonyl]-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]carbamate?
The InChIKey is IMVKYBVDJWTGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O5/c1-37-27(36)29-20-10-11-21-23(15-20)30-24(33)9-4-2-3-8-22(31-25(21)34)26(35)32-13-12-18(16-32)17-6-5-7-19(28)14-17/h5-7,10-11,14-15,18,22H,2-4,8-9,12-13,16H2,1H3,(H,29,36)(H,30,33)(H,31,34).
What are the key properties of methyl N-[9-[3-(3-chlorophenyl)pyrrolidine-1-carbonyl]-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]carbamate?
methyl N-[9-[3-(3-chlorophenyl)pyrrolidine-1-carbonyl]-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]carbamate has a molecular weight of 527.02 g/mol, XLogP of 4.54, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[9-[3-(3-chlorophenyl)pyrrolidine-1-carbonyl]-3,11-dioxo-2,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]carbamate is sourced from PubChem (CID 118931283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).