methyl N-[(12E,15S)-18-chloro-15-[(4-cyanobenzoyl)amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate

C26H23ClN6O4 — CID 66745096

IUPACmethyl N-[(12E,15S)-18-chloro-15-[(4-cyanobenzoyl)amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](NC(=O)c1ccc(C#N)cc1)c1nc-2c(Cl)[nH]1
InChIInChI=1S/C26H23ClN6O4/c1-37-26(36)29-17-11-12-18-20(13-17)30-21(34)6-4-2-3-5-19(24-32-22(18)23(27)33-24)31-25(35)16-9-7-15(14-28)8-10-16/h2-3,7-13,19H,4-6H2,1H3,(H,29,36)(H,30,34)(H,31,35)(H,32,33)/b3-2+/t19-/m0/s1
InChIKeyLSOLPZZCNRTKDG-PHXNAMCJSA-N
MW518.96 g/mol
LogP4.93
Rot. Bonds3

About methyl N-[(12E,15S)-18-chloro-15-[(4-cyanobenzoyl)amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate

methyl N-[(12E,15S)-18-chloro-15-[(4-cyanobenzoyl)amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate (PubChem CID 66745096) has the molecular formula C26H23ClN6O4 and a molecular weight of 518.96 g/mol. Its IUPAC name is methyl N-[(12E,15S)-18-chloro-15-[(4-cyanobenzoyl)amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(12E,15S)-18-chloro-15-[(4-cyanobenzoyl)amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate
PubChem CID66745096
Molecular FormulaC26H23ClN6O4
Molecular Weight518.96 g/mol
Exact Mass518.15
IUPAC Namemethyl N-[(12E,15S)-18-chloro-15-[(4-cyanobenzoyl)amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](NC(=O)c1ccc(C#N)cc1)c1nc-2c(Cl)[nH]1
InChIInChI=1S/C26H23ClN6O4/c1-37-26(36)29-17-11-12-18-20(13-17)30-21(34)6-4-2-3-5-19(24-32-22(18)23(27)33-24)31-25(35)16-9-7-15(14-28)8-10-16/h2-3,7-13,19H,4-6H2,1H3,(H,29,36)(H,30,34)(H,31,35)(H,32,33)/b3-2+/t19-/m0/s1
InChIKeyLSOLPZZCNRTKDG-PHXNAMCJSA-N
XLogP4.93
TPSA149.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.96
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl N-[(12E,15S)-18-chloro-15-[(4-cyanobenzoyl)amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(12E,15S)-18-chloro-15-[(4-cyanobenzoyl)amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate?
The IUPAC name of methyl N-[(12E,15S)-18-chloro-15-[(4-cyanobenzoyl)amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate (CID 66745096) is methyl N-[(12E,15S)-18-chloro-15-[(4-cyanobenzoyl)amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(12E,15S)-18-chloro-15-[(4-cyanobenzoyl)amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(12E,15S)-18-chloro-15-[(4-cyanobenzoyl)amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](NC(=O)c1ccc(C#N)cc1)c1nc-2c(Cl)[nH]1.
What is the InChIKey of methyl N-[(12E,15S)-18-chloro-15-[(4-cyanobenzoyl)amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate?
The InChIKey is LSOLPZZCNRTKDG-PHXNAMCJSA-N. The full InChI is InChI=1S/C26H23ClN6O4/c1-37-26(36)29-17-11-12-18-20(13-17)30-21(34)6-4-2-3-5-19(24-32-22(18)23(27)33-24)31-25(35)16-9-7-15(14-28)8-10-16/h2-3,7-13,19H,4-6H2,1H3,(H,29,36)(H,30,34)(H,31,35)(H,32,33)/b3-2+/t19-/m0/s1.
What are the key properties of methyl N-[(12E,15S)-18-chloro-15-[(4-cyanobenzoyl)amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate?
methyl N-[(12E,15S)-18-chloro-15-[(4-cyanobenzoyl)amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate has a molecular weight of 518.96 g/mol, XLogP of 4.93, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(12E,15S)-18-chloro-15-[(4-cyanobenzoyl)amino]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16(19)-hexaen-5-yl]carbamate is sourced from PubChem (CID 66745096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).