methyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)pyrazole-4-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

C30H29ClN6O4 — CID 71509332

IUPACmethyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)pyrazole-4-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)c1cnn(-c3cccc(Cl)c3)c1)c1cc-2ccn1
InChIInChI=1S/C30H29ClN6O4/c1-18-5-3-8-25(35-29(39)20-16-33-37(17-20)23-7-4-6-21(31)14-23)27-13-19(11-12-32-27)24-10-9-22(34-30(40)41-2)15-26(24)36-28(18)38/h4,6-7,9-18,25H,3,5,8H2,1-2H3,(H,34,40)(H,35,39)(H,36,38)/t18-,25+/m1/s1
InChIKeyGIJJNSLCZDMWMU-CJAUYULYSA-N
MW573.05 g/mol
LogP6.00
Rot. Bonds4

About methyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)pyrazole-4-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)pyrazole-4-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 71509332) has the molecular formula C30H29ClN6O4 and a molecular weight of 573.05 g/mol. Its IUPAC name is methyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)pyrazole-4-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)pyrazole-4-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 CID71509332
Molecular FormulaC30H29ClN6O4
Molecular Weight573.05 g/mol
Exact Mass572.19
IUPAC Namemethyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)pyrazole-4-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)c1cnn(-c3cccc(Cl)c3)c1)c1cc-2ccn1
InChIInChI=1S/C30H29ClN6O4/c1-18-5-3-8-25(35-29(39)20-16-33-37(17-20)23-7-4-6-21(31)14-23)27-13-19(11-12-32-27)24-10-9-22(34-30(40)41-2)15-26(24)36-28(18)38/h4,6-7,9-18,25H,3,5,8H2,1-2H3,(H,34,40)(H,35,39)(H,36,38)/t18-,25+/m1/s1
InChIKeyGIJJNSLCZDMWMU-CJAUYULYSA-N
XLogP6.00
TPSA127.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.05
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)pyrazole-4-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)pyrazole-4-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)pyrazole-4-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 71509332) is methyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)pyrazole-4-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)pyrazole-4-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)pyrazole-4-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)c1cnn(-c3cccc(Cl)c3)c1)c1cc-2ccn1.
What is the InChIKey of methyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)pyrazole-4-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 GIJJNSLCZDMWMU-CJAUYULYSA-N. The full InChI is InChI=1S/C30H29ClN6O4/c1-18-5-3-8-25(35-29(39)20-16-33-37(17-20)23-7-4-6-21(31)14-23)27-13-19(11-12-32-27)24-10-9-22(34-30(40)41-2)15-26(24)36-28(18)38/h4,6-7,9-18,25H,3,5,8H2,1-2H3,(H,34,40)(H,35,39)(H,36,38)/t18-,25+/m1/s1.
What are the key properties of methyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)pyrazole-4-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)pyrazole-4-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 573.05 g/mol, XLogP of 6.00, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(10R,14S)-14-[[1-(3-chlorophenyl)pyrazole-4-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 71509332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).