methyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate

C28H28ClN9O4 — CID 77183896

About methyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate

methyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate (PubChem CID 77183896) has the molecular formula C28H28ClN9O4 and a molecular weight of 590.04 g/mol. Its IUPAC name is methyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
• PubChem CID: 77183896
• Molecular Formula: C28H28ClN9O4
• Molecular Weight: 590.04 g/mol
• Exact Mass: 589.20
• IUPAC Name: methyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
• SMILES: COC(=O)Nc1ccc2c(c1)NC(=O)CCCCC(NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1nc-2c(C)[nH]1
• InChI: InChI=1S/C28H28ClN9O4/c1-16-26-20-10-9-19(32-28(41)42-2)14-22(20)34-24(39)6-4-3-5-21(27(31-16)35-26)33-25(40)12-7-17-13-18(29)8-11-23(17)38-15-30-36-37-38/h7-15,21H,3-6H2,1-2H3,(H,31,35)(H,32,41)(H,33,40)(H,34,39)
• InChIKey: OMNFWOLUWXIEIT-UHFFFAOYSA-N
• XLogP: 4.58
• 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	590.04
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?

The IUPAC name of methyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate (CID 77183896) is methyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate.

What is the SMILES notation for methyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?

The canonical SMILES for methyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CCCCC(NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1nc-2c(C)[nH]1.

What is the InChIKey of methyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?

The InChIKey is OMNFWOLUWXIEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN9O4/c1-16-26-20-10-9-19(32-28(41)42-2)14-22(20)34-24(39)6-4-3-5-21(27(31-16)35-26)33-25(40)12-7-17-13-18(29)8-11-23(17)38-15-30-36-37-38/h7-15,21H,3-6H2,1-2H3,(H,31,35)(H,32,41)(H,33,40)(H,34,39).

What are the key properties of methyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?

methyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate has a molecular weight of 590.04 g/mol, XLogP of 4.58, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-17-methyl-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate is sourced from PubChem (CID 77183896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).