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

C28H29ClN6O4 — CID 71260289

IUPACmethyl N-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxo-1,3-diazinan-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N1CCC(c3cccc(Cl)c3)NC1=O)c1ncc-2[nH]1
InChIInChI=1S/C28H29ClN6O4/c1-39-28(38)31-19-10-11-20-22(15-19)32-25(36)9-4-2-3-8-24(26-30-16-23(20)33-26)35-13-12-21(34-27(35)37)17-6-5-7-18(29)14-17/h2-3,5-7,10-11,14-16,21,24H,4,8-9,12-13H2,1H3,(H,30,33)(H,31,38)(H,32,36)(H,34,37)/b3-2+/t21?,24-/m0/s1
InChIKeyMMBQDAZDJYRMKG-XBDCORATSA-N
MW549.03 g/mol
LogP5.78
Rot. Bonds3

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

methyl N-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxo-1,3-diazinan-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate (PubChem CID 71260289) has the molecular formula C28H29ClN6O4 and a molecular weight of 549.03 g/mol. Its IUPAC name is methyl N-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxo-1,3-diazinan-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxo-1,3-diazinan-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
PubChem CID71260289
Molecular FormulaC28H29ClN6O4
Molecular Weight549.03 g/mol
Exact Mass548.19
IUPAC Namemethyl N-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxo-1,3-diazinan-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N1CCC(c3cccc(Cl)c3)NC1=O)c1ncc-2[nH]1
InChIInChI=1S/C28H29ClN6O4/c1-39-28(38)31-19-10-11-20-22(15-19)32-25(36)9-4-2-3-8-24(26-30-16-23(20)33-26)35-13-12-21(34-27(35)37)17-6-5-7-18(29)14-17/h2-3,5-7,10-11,14-16,21,24H,4,8-9,12-13H2,1H3,(H,30,33)(H,31,38)(H,32,36)(H,34,37)/b3-2+/t21?,24-/m0/s1
InChIKeyMMBQDAZDJYRMKG-XBDCORATSA-N
XLogP5.78
TPSA128.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.03
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxo-1,3-diazinan-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate?
The IUPAC name of methyl N-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxo-1,3-diazinan-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate (CID 71260289) is methyl N-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxo-1,3-diazinan-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxo-1,3-diazinan-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxo-1,3-diazinan-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/C[C@H](N1CCC(c3cccc(Cl)c3)NC1=O)c1ncc-2[nH]1.
What is the InChIKey of methyl N-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxo-1,3-diazinan-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate?
The InChIKey is MMBQDAZDJYRMKG-XBDCORATSA-N. The full InChI is InChI=1S/C28H29ClN6O4/c1-39-28(38)31-19-10-11-20-22(15-19)32-25(36)9-4-2-3-8-24(26-30-16-23(20)33-26)35-13-12-21(34-27(35)37)17-6-5-7-18(29)14-17/h2-3,5-7,10-11,14-16,21,24H,4,8-9,12-13H2,1H3,(H,30,33)(H,31,38)(H,32,36)(H,34,37)/b3-2+/t21?,24-/m0/s1.
What are the key properties of methyl N-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxo-1,3-diazinan-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate?
methyl N-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxo-1,3-diazinan-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate has a molecular weight of 549.03 g/mol, XLogP of 5.78, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxo-1,3-diazinan-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate is sourced from PubChem (CID 71260289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).