methyl N-[(10R,14S)-14-(4-cyclohexyl-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

C31H38N4O4 — CID 90060519

About methyl N-[(10R,14S)-14-(4-cyclohexyl-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-cyclohexyl-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 90060519) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is methyl N-[(10R,14S)-14-(4-cyclohexyl-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 Name: methyl N-[(10R,14S)-14-(4-cyclohexyl-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: 90060519
• Molecular Formula: C31H38N4O4
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.29
• IUPAC Name: methyl N-[(10R,14S)-14-(4-cyclohexyl-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
• SMILES: COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](N1CCC(C3CCCCC3)=CC1=O)c1cc-2ccn1
• InChI: InChI=1S/C31H38N4O4/c1-20-7-6-10-28(35-16-14-22(18-29(35)36)21-8-4-3-5-9-21)27-17-23(13-15-32-27)25-12-11-24(33-31(38)39-2)19-26(25)34-30(20)37/h11-13,15,17-21,28H,3-10,14,16H2,1-2H3,(H,33,38)(H,34,37)/t20-,28+/m1/s1
• InChIKey: WKTKDNDIPWKADW-NGOKVRLYSA-N
• XLogP: 6.47
• TPSA: 100.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl N-[(10R,14S)-14-(4-cyclohexyl-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-cyclohexyl-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 90060519) is methyl N-[(10R,14S)-14-(4-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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(C3CCCCC3)=CC1=O)c1cc-2ccn1.

What is the InChIKey of methyl N-[(10R,14S)-14-(4-cyclohexyl-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 WKTKDNDIPWKADW-NGOKVRLYSA-N. The full InChI is InChI=1S/C31H38N4O4/c1-20-7-6-10-28(35-16-14-22(18-29(35)36)21-8-4-3-5-9-21)27-17-23(13-15-32-27)25-12-11-24(33-31(38)39-2)19-26(25)34-30(20)37/h11-13,15,17-21,28H,3-10,14,16H2,1-2H3,(H,33,38)(H,34,37)/t20-,28+/m1/s1.

What are the key properties of methyl N-[(10R,14S)-14-(4-cyclohexyl-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-cyclohexyl-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 530.67 g/mol, XLogP of 6.47, 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-cyclohexyl-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 90060519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).