methyl N-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxopiperazin-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 71260458

IUPACmethyl N-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxopiperazin-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](N1CCN(c3cccc(Cl)c3)CC1=O)c1ncc-2[nH]1
InChIInChI=1S/C28H29ClN6O4/c1-39-28(38)31-19-10-11-21-22(15-19)32-25(36)9-4-2-3-8-24(27-30-16-23(21)33-27)35-13-12-34(17-26(35)37)20-7-5-6-18(29)14-20/h2-3,5-7,10-11,14-16,24H,4,8-9,12-13,17H2,1H3,(H,30,33)(H,31,38)(H,32,36)/b3-2+/t24-/m0/s1
InChIKeyQGHYQEJWGWPJNC-JXWZZRIFSA-N
MW549.03 g/mol
LogP4.98
Rot. Bonds3

About methyl N-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxopiperazin-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-oxopiperazin-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 71260458) 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-oxopiperazin-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-oxopiperazin-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 CID71260458
Molecular FormulaC28H29ClN6O4
Molecular Weight549.03 g/mol
Exact Mass548.19
IUPAC Namemethyl N-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxopiperazin-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](N1CCN(c3cccc(Cl)c3)CC1=O)c1ncc-2[nH]1
InChIInChI=1S/C28H29ClN6O4/c1-39-28(38)31-19-10-11-21-22(15-19)32-25(36)9-4-2-3-8-24(27-30-16-23(21)33-27)35-13-12-34(17-26(35)37)20-7-5-6-18(29)14-20/h2-3,5-7,10-11,14-16,24H,4,8-9,12-13,17H2,1H3,(H,30,33)(H,31,38)(H,32,36)/b3-2+/t24-/m0/s1
InChIKeyQGHYQEJWGWPJNC-JXWZZRIFSA-N
XLogP4.98
TPSA119.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.03
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl N-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxopiperazin-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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxopiperazin-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-oxopiperazin-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 71260458) is methyl N-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxopiperazin-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-oxopiperazin-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-oxopiperazin-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](N1CCN(c3cccc(Cl)c3)CC1=O)c1ncc-2[nH]1.
What is the InChIKey of methyl N-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxopiperazin-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 QGHYQEJWGWPJNC-JXWZZRIFSA-N. The full InChI is InChI=1S/C28H29ClN6O4/c1-39-28(38)31-19-10-11-21-22(15-19)32-25(36)9-4-2-3-8-24(27-30-16-23(21)33-27)35-13-12-34(17-26(35)37)20-7-5-6-18(29)14-20/h2-3,5-7,10-11,14-16,24H,4,8-9,12-13,17H2,1H3,(H,30,33)(H,31,38)(H,32,36)/b3-2+/t24-/m0/s1.
What are the key properties of methyl N-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxopiperazin-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-oxopiperazin-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 4.98, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(12E,15S)-15-[4-(3-chlorophenyl)-2-oxopiperazin-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 71260458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).