methyl N-[(10R,14S)-10-methyl-14-[4-(3-methylcyclohexyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

C32H40N4O4 — CID 90060429

IUPACmethyl N-[(10R,14S)-10-methyl-14-[4-(3-methylcyclohexyl)-6-oxo-2,3-dihydropyridin-1-yl]-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(C3CCCC(C)C3)=CC1=O)c1cc-2ccn1
InChIInChI=1S/C32H40N4O4/c1-20-6-4-8-22(16-20)23-13-15-36(30(37)18-23)29-9-5-7-21(2)31(38)35-27-19-25(34-32(39)40-3)10-11-26(27)24-12-14-33-28(29)17-24/h10-12,14,17-22,29H,4-9,13,15-16H2,1-3H3,(H,34,39)(H,35,38)/t20?,21-,22?,29+/m1/s1
InChIKeyNTRPAMBLEXVPQJ-BELJIYFPSA-N
MW544.70 g/mol
LogP6.71
Rot. Bonds3

About methyl N-[(10R,14S)-10-methyl-14-[4-(3-methylcyclohexyl)-6-oxo-2,3-dihydropyridin-1-yl]-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)-10-methyl-14-[4-(3-methylcyclohexyl)-6-oxo-2,3-dihydropyridin-1-yl]-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 90060429) has the molecular formula C32H40N4O4 and a molecular weight of 544.70 g/mol. Its IUPAC name is methyl N-[(10R,14S)-10-methyl-14-[4-(3-methylcyclohexyl)-6-oxo-2,3-dihydropyridin-1-yl]-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)-10-methyl-14-[4-(3-methylcyclohexyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
PubChem CID90060429
Molecular FormulaC32H40N4O4
Molecular Weight544.70 g/mol
Exact Mass544.30
IUPAC Namemethyl N-[(10R,14S)-10-methyl-14-[4-(3-methylcyclohexyl)-6-oxo-2,3-dihydropyridin-1-yl]-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(C3CCCC(C)C3)=CC1=O)c1cc-2ccn1
InChIInChI=1S/C32H40N4O4/c1-20-6-4-8-22(16-20)23-13-15-36(30(37)18-23)29-9-5-7-21(2)31(38)35-27-19-25(34-32(39)40-3)10-11-26(27)24-12-14-33-28(29)17-24/h10-12,14,17-22,29H,4-9,13,15-16H2,1-3H3,(H,34,39)(H,35,38)/t20?,21-,22?,29+/m1/s1
InChIKeyNTRPAMBLEXVPQJ-BELJIYFPSA-N
XLogP6.71
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl N-[(10R,14S)-10-methyl-14-[4-(3-methylcyclohexyl)-6-oxo-2,3-dihydropyridin-1-yl]-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)-10-methyl-14-[4-(3-methylcyclohexyl)-6-oxo-2,3-dihydropyridin-1-yl]-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)-10-methyl-14-[4-(3-methylcyclohexyl)-6-oxo-2,3-dihydropyridin-1-yl]-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (CID 90060429) is methyl N-[(10R,14S)-10-methyl-14-[4-(3-methylcyclohexyl)-6-oxo-2,3-dihydropyridin-1-yl]-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)-10-methyl-14-[4-(3-methylcyclohexyl)-6-oxo-2,3-dihydropyridin-1-yl]-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)-10-methyl-14-[4-(3-methylcyclohexyl)-6-oxo-2,3-dihydropyridin-1-yl]-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(C3CCCC(C)C3)=CC1=O)c1cc-2ccn1.
What is the InChIKey of methyl N-[(10R,14S)-10-methyl-14-[4-(3-methylcyclohexyl)-6-oxo-2,3-dihydropyridin-1-yl]-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 NTRPAMBLEXVPQJ-BELJIYFPSA-N. The full InChI is InChI=1S/C32H40N4O4/c1-20-6-4-8-22(16-20)23-13-15-36(30(37)18-23)29-9-5-7-21(2)31(38)35-27-19-25(34-32(39)40-3)10-11-26(27)24-12-14-33-28(29)17-24/h10-12,14,17-22,29H,4-9,13,15-16H2,1-3H3,(H,34,39)(H,35,38)/t20?,21-,22?,29+/m1/s1.
What are the key properties of methyl N-[(10R,14S)-10-methyl-14-[4-(3-methylcyclohexyl)-6-oxo-2,3-dihydropyridin-1-yl]-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)-10-methyl-14-[4-(3-methylcyclohexyl)-6-oxo-2,3-dihydropyridin-1-yl]-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 544.70 g/mol, XLogP of 6.71, 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)-10-methyl-14-[4-(3-methylcyclohexyl)-6-oxo-2,3-dihydropyridin-1-yl]-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 90060429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).