methyl N-[(10R,14S)-14-[4-(5-chloro-2-methylphenyl)-6-oxo-2,3-dihydropyridin-1-yl]-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

C32H33ClN4O4 — CID 90060378

IUPACmethyl N-[(10R,14S)-14-[4-(5-chloro-2-methylphenyl)-6-oxo-2,3-dihydropyridin-1-yl]-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](N1CCC(c3cc(Cl)ccc3C)=CC1=O)c1cc-2ccn1
InChIInChI=1S/C32H33ClN4O4/c1-19-7-8-23(33)17-26(19)22-12-14-37(30(38)16-22)29-6-4-5-20(2)31(39)36-27-18-24(35-32(40)41-3)9-10-25(27)21-11-13-34-28(29)15-21/h7-11,13,15-18,20,29H,4-6,12,14H2,1-3H3,(H,35,40)(H,36,39)/t20-,29+/m1/s1
InChIKeyKMNWQMKSCBCXNX-OLILMLBXSA-N
MW573.09 g/mol
LogP7.00
Rot. Bonds3

About methyl N-[(10R,14S)-14-[4-(5-chloro-2-methylphenyl)-6-oxo-2,3-dihydropyridin-1-yl]-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-[4-(5-chloro-2-methylphenyl)-6-oxo-2,3-dihydropyridin-1-yl]-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 90060378) has the molecular formula C32H33ClN4O4 and a molecular weight of 573.09 g/mol. Its IUPAC name is methyl N-[(10R,14S)-14-[4-(5-chloro-2-methylphenyl)-6-oxo-2,3-dihydropyridin-1-yl]-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-[4-(5-chloro-2-methylphenyl)-6-oxo-2,3-dihydropyridin-1-yl]-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 CID90060378
Molecular FormulaC32H33ClN4O4
Molecular Weight573.09 g/mol
Exact Mass572.22
IUPAC Namemethyl N-[(10R,14S)-14-[4-(5-chloro-2-methylphenyl)-6-oxo-2,3-dihydropyridin-1-yl]-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](N1CCC(c3cc(Cl)ccc3C)=CC1=O)c1cc-2ccn1
InChIInChI=1S/C32H33ClN4O4/c1-19-7-8-23(33)17-26(19)22-12-14-37(30(38)16-22)29-6-4-5-20(2)31(39)36-27-18-24(35-32(40)41-3)9-10-25(27)21-11-13-34-28(29)15-21/h7-11,13,15-18,20,29H,4-6,12,14H2,1-3H3,(H,35,40)(H,36,39)/t20-,29+/m1/s1
InChIKeyKMNWQMKSCBCXNX-OLILMLBXSA-N
XLogP7.00
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.09
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl N-[(10R,14S)-14-[4-(5-chloro-2-methylphenyl)-6-oxo-2,3-dihydropyridin-1-yl]-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-[4-(5-chloro-2-methylphenyl)-6-oxo-2,3-dihydropyridin-1-yl]-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-[4-(5-chloro-2-methylphenyl)-6-oxo-2,3-dihydropyridin-1-yl]-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 90060378) is methyl N-[(10R,14S)-14-[4-(5-chloro-2-methylphenyl)-6-oxo-2,3-dihydropyridin-1-yl]-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-[4-(5-chloro-2-methylphenyl)-6-oxo-2,3-dihydropyridin-1-yl]-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-[4-(5-chloro-2-methylphenyl)-6-oxo-2,3-dihydropyridin-1-yl]-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](N1CCC(c3cc(Cl)ccc3C)=CC1=O)c1cc-2ccn1.
What is the InChIKey of methyl N-[(10R,14S)-14-[4-(5-chloro-2-methylphenyl)-6-oxo-2,3-dihydropyridin-1-yl]-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 KMNWQMKSCBCXNX-OLILMLBXSA-N. The full InChI is InChI=1S/C32H33ClN4O4/c1-19-7-8-23(33)17-26(19)22-12-14-37(30(38)16-22)29-6-4-5-20(2)31(39)36-27-18-24(35-32(40)41-3)9-10-25(27)21-11-13-34-28(29)15-21/h7-11,13,15-18,20,29H,4-6,12,14H2,1-3H3,(H,35,40)(H,36,39)/t20-,29+/m1/s1.
What are the key properties of methyl N-[(10R,14S)-14-[4-(5-chloro-2-methylphenyl)-6-oxo-2,3-dihydropyridin-1-yl]-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-[4-(5-chloro-2-methylphenyl)-6-oxo-2,3-dihydropyridin-1-yl]-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 573.09 g/mol, XLogP of 7.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(10R,14S)-14-[4-(5-chloro-2-methylphenyl)-6-oxo-2,3-dihydropyridin-1-yl]-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 90060378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).