methyl N-[3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8-oxo-9,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate

C28H26ClN9O4 — CID 123742159

About methyl N-[3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8-oxo-9,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate

methyl N-[3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8-oxo-9,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate (PubChem CID 123742159) has the molecular formula C28H26ClN9O4 and a molecular weight of 588.03 g/mol. Its IUPAC name is methyl N-[3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8-oxo-9,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8-oxo-9,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
• PubChem CID: 123742159
• Molecular Formula: C28H26ClN9O4
• Molecular Weight: 588.03 g/mol
• Exact Mass: 587.18
• IUPAC Name: methyl N-[3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8-oxo-9,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
• SMILES: COC(=O)Nc1cc(NC(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)c2c(c1)C(=O)NCCC=CCCc1ncc-2[nH]1
• InChI: InChI=1S/C28H26ClN9O4/c1-42-28(41)33-19-13-20-26(22-15-31-24(34-22)6-4-2-3-5-11-30-27(20)40)21(14-19)35-25(39)10-7-17-12-18(29)8-9-23(17)38-16-32-36-37-38/h2-3,7-10,12-16H,4-6,11H2,1H3,(H,30,40)(H,31,34)(H,33,41)(H,35,39)
• InChIKey: VKQXODLMDIZKBA-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 168.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.03
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8-oxo-9,17,19-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-[3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8-oxo-9,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate (CID 123742159) is methyl N-[3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8-oxo-9,17,19-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-[3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8-oxo-9,17,19-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-[3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8-oxo-9,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate is COC(=O)Nc1cc(NC(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)c2c(c1)C(=O)NCCC=CCCc1ncc-2[nH]1.

What is the InChIKey of methyl N-[3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8-oxo-9,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate?

The InChIKey is VKQXODLMDIZKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN9O4/c1-42-28(41)33-19-13-20-26(22-15-31-24(34-22)6-4-2-3-5-11-30-27(20)40)21(14-19)35-25(39)10-7-17-12-18(29)8-9-23(17)38-16-32-36-37-38/h2-3,7-10,12-16H,4-6,11H2,1H3,(H,30,40)(H,31,34)(H,33,41)(H,35,39).

What are the key properties of methyl N-[3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8-oxo-9,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate?

methyl N-[3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8-oxo-9,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate has a molecular weight of 588.03 g/mol, XLogP of 4.16, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[3-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8-oxo-9,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate is sourced from PubChem (CID 123742159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).