methyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)pyrrolidine-3-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

C31H34ClN5O4 — CID 71263047

IUPACmethyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)pyrrolidine-3-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)C1CCN(c3cccc(Cl)c3)C1)c1cc-2ccn1
InChIInChI=1S/C31H34ClN5O4/c1-19-5-3-8-26(35-30(39)21-12-14-37(18-21)24-7-4-6-22(32)16-24)28-15-20(11-13-33-28)25-10-9-23(34-31(40)41-2)17-27(25)36-29(19)38/h4,6-7,9-11,13,15-17,19,21,26H,3,5,8,12,14,18H2,1-2H3,(H,34,40)(H,35,39)(H,36,38)/t19-,21?,26+/m1/s1
InChIKeyAHNVHAXRLWTSSD-IFMHAYTPSA-N
MW576.10 g/mol
LogP6.02
Rot. Bonds4

About methyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)pyrrolidine-3-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

methyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)pyrrolidine-3-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (PubChem CID 71263047) has the molecular formula C31H34ClN5O4 and a molecular weight of 576.10 g/mol. Its IUPAC name is methyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)pyrrolidine-3-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)pyrrolidine-3-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
PubChem CID71263047
Molecular FormulaC31H34ClN5O4
Molecular Weight576.10 g/mol
Exact Mass575.23
IUPAC Namemethyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)pyrrolidine-3-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)C1CCN(c3cccc(Cl)c3)C1)c1cc-2ccn1
InChIInChI=1S/C31H34ClN5O4/c1-19-5-3-8-26(35-30(39)21-12-14-37(18-21)24-7-4-6-22(32)16-24)28-15-20(11-13-33-28)25-10-9-23(34-31(40)41-2)17-27(25)36-29(19)38/h4,6-7,9-11,13,15-17,19,21,26H,3,5,8,12,14,18H2,1-2H3,(H,34,40)(H,35,39)(H,36,38)/t19-,21?,26+/m1/s1
InChIKeyAHNVHAXRLWTSSD-IFMHAYTPSA-N
XLogP6.02
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.10
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)pyrrolidine-3-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)pyrrolidine-3-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The IUPAC name of methyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)pyrrolidine-3-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (CID 71263047) is methyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)pyrrolidine-3-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)pyrrolidine-3-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)pyrrolidine-3-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)C1CCN(c3cccc(Cl)c3)C1)c1cc-2ccn1.
What is the InChIKey of methyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)pyrrolidine-3-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
The InChIKey is AHNVHAXRLWTSSD-IFMHAYTPSA-N. The full InChI is InChI=1S/C31H34ClN5O4/c1-19-5-3-8-26(35-30(39)21-12-14-37(18-21)24-7-4-6-22(32)16-24)28-15-20(11-13-33-28)25-10-9-23(34-31(40)41-2)17-27(25)36-29(19)38/h4,6-7,9-11,13,15-17,19,21,26H,3,5,8,12,14,18H2,1-2H3,(H,34,40)(H,35,39)(H,36,38)/t19-,21?,26+/m1/s1.
What are the key properties of methyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)pyrrolidine-3-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?
methyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)pyrrolidine-3-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate has a molecular weight of 576.10 g/mol, XLogP of 6.02, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)pyrrolidine-3-carbonyl]amino]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is sourced from PubChem (CID 71263047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).