methyl N-[(10R,14S)-14-[[1-(2,3-dichlorophenyl)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

C30H28Cl2N6O4 — CID 155517793

IUPACmethyl N-[(10R,14S)-14-[[1-(2,3-dichlorophenyl)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)c3Cl)c1)c1cc-2ccn1
InChIInChI=1S/C30H28Cl2N6O4/c1-17-5-3-7-23(36-29(40)19-15-34-38(16-19)26-8-4-6-22(31)27(26)32)25-13-18(11-12-33-25)21-10-9-20(35-30(41)42-2)14-24(21)37-28(17)39/h4,6,8-17,23H,3,5,7H2,1-2H3,(H,35,41)(H,36,40)(H,37,39)/t17-,23+/m1/s1
InChIKeyPEPSMWYBLVIGHF-HXOBKFHXSA-N
MW607.50 g/mol
LogP6.65
Rot. Bonds4

About methyl N-[(10R,14S)-14-[[1-(2,3-dichlorophenyl)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-(2,3-dichlorophenyl)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 155517793) has the molecular formula C30H28Cl2N6O4 and a molecular weight of 607.50 g/mol. Its IUPAC name is methyl N-[(10R,14S)-14-[[1-(2,3-dichlorophenyl)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-(2,3-dichlorophenyl)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 CID155517793
Molecular FormulaC30H28Cl2N6O4
Molecular Weight607.50 g/mol
Exact Mass606.15
IUPAC Namemethyl N-[(10R,14S)-14-[[1-(2,3-dichlorophenyl)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)c3Cl)c1)c1cc-2ccn1
InChIInChI=1S/C30H28Cl2N6O4/c1-17-5-3-7-23(36-29(40)19-15-34-38(16-19)26-8-4-6-22(31)27(26)32)25-13-18(11-12-33-25)21-10-9-20(35-30(41)42-2)14-24(21)37-28(17)39/h4,6,8-17,23H,3,5,7H2,1-2H3,(H,35,41)(H,36,40)(H,37,39)/t17-,23+/m1/s1
InChIKeyPEPSMWYBLVIGHF-HXOBKFHXSA-N
XLogP6.65
TPSA127.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.50
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl N-[(10R,14S)-14-[[1-(2,3-dichlorophenyl)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-(2,3-dichlorophenyl)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-(2,3-dichlorophenyl)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 155517793) is methyl N-[(10R,14S)-14-[[1-(2,3-dichlorophenyl)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-(2,3-dichlorophenyl)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-(2,3-dichlorophenyl)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)c3Cl)c1)c1cc-2ccn1.
What is the InChIKey of methyl N-[(10R,14S)-14-[[1-(2,3-dichlorophenyl)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 PEPSMWYBLVIGHF-HXOBKFHXSA-N. The full InChI is InChI=1S/C30H28Cl2N6O4/c1-17-5-3-7-23(36-29(40)19-15-34-38(16-19)26-8-4-6-22(31)27(26)32)25-13-18(11-12-33-25)21-10-9-20(35-30(41)42-2)14-24(21)37-28(17)39/h4,6,8-17,23H,3,5,7H2,1-2H3,(H,35,41)(H,36,40)(H,37,39)/t17-,23+/m1/s1.
What are the key properties of methyl N-[(10R,14S)-14-[[1-(2,3-dichlorophenyl)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-(2,3-dichlorophenyl)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 607.50 g/mol, XLogP of 6.65, 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-(2,3-dichlorophenyl)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 155517793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).