methyl N-[15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-9-oxo-19-oxa-8,17,18-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate

C27H26ClN9O5 — CID 137107024

About methyl N-[15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-9-oxo-19-oxa-8,17,18-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate

methyl N-[15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-9-oxo-19-oxa-8,17,18-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate (PubChem CID 137107024) has the molecular formula C27H26ClN9O5 and a molecular weight of 592.02 g/mol. Its IUPAC name is methyl N-[15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-9-oxo-19-oxa-8,17,18-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-9-oxo-19-oxa-8,17,18-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate
• PubChem CID: 137107024
• Molecular Formula: C27H26ClN9O5
• Molecular Weight: 592.02 g/mol
• Exact Mass: 591.17
• IUPAC Name: methyl N-[15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-9-oxo-19-oxa-8,17,18-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate
• SMILES: COC(=O)Nc1ccc2c(c1)NC(=O)CCCCCC(NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1nnc-2o1
• InChI: InChI=1S/C27H26ClN9O5/c1-41-27(40)30-18-9-10-19-21(14-18)32-23(38)6-4-2-3-5-20(26-34-33-25(19)42-26)31-24(39)12-7-16-13-17(28)8-11-22(16)37-15-29-35-36-37/h7-15,20H,2-6H2,1H3,(H,30,40)(H,31,39)(H,32,38)
• InChIKey: ZLTIYXNAXJGGAR-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 179.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.02
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-9-oxo-19-oxa-8,17,18-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate?

The IUPAC name of methyl N-[15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-9-oxo-19-oxa-8,17,18-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate (CID 137107024) is methyl N-[15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-9-oxo-19-oxa-8,17,18-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate.

What is the SMILES notation for methyl N-[15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-9-oxo-19-oxa-8,17,18-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate?

The canonical SMILES for methyl N-[15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-9-oxo-19-oxa-8,17,18-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CCCCCC(NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1nnc-2o1.

What is the InChIKey of methyl N-[15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-9-oxo-19-oxa-8,17,18-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate?

The InChIKey is ZLTIYXNAXJGGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN9O5/c1-41-27(40)30-18-9-10-19-21(14-18)32-23(38)6-4-2-3-5-20(26-34-33-25(19)42-26)31-24(39)12-7-16-13-17(28)8-11-22(16)37-15-29-35-36-37/h7-15,20H,2-6H2,1H3,(H,30,40)(H,31,39)(H,32,38).

What are the key properties of methyl N-[15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-9-oxo-19-oxa-8,17,18-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate?

methyl N-[15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-9-oxo-19-oxa-8,17,18-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate has a molecular weight of 592.02 g/mol, XLogP of 4.32, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[15-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-9-oxo-19-oxa-8,17,18-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,16-pentaen-5-yl]carbamate is sourced from PubChem (CID 137107024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).