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

C37H36ClN13O4 — CID 123160732

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

methyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-17-cyano-9-[3-[(5-methylpyrazin-2-yl)methylamino]-3-oxoprop-1-en-2-yl]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (PubChem CID 123160732) has the molecular formula C37H36ClN13O4 and a molecular weight of 762.24 g/mol. Its IUPAC name is methyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-17-cyano-9-[3-[(5-methylpyrazin-2-yl)methylamino]-3-oxoprop-1-en-2-yl]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-17-cyano-9-[3-[(5-methylpyrazin-2-yl)methylamino]-3-oxoprop-1-en-2-yl]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
• PubChem CID: 123160732
• Molecular Formula: C37H36ClN13O4
• Molecular Weight: 762.24 g/mol
• Exact Mass: 761.27
• IUPAC Name: methyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-17-cyano-9-[3-[(5-methylpyrazin-2-yl)methylamino]-3-oxoprop-1-en-2-yl]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
• SMILES: C=C(C(=O)NCc1cnc(C)cn1)C1CCCCC(NC(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)c2nc(C#N)c([nH]2)-c2ccc(NC(=O)OC)cc2N1
• InChI: InChI=1S/C37H36ClN13O4/c1-21-17-41-26(18-40-21)19-42-36(53)22(2)28-6-4-5-7-29(46-33(52)13-8-23-14-24(38)9-12-32(23)51-20-43-49-50-51)35-47-31(16-39)34(48-35)27-11-10-25(15-30(27)45-28)44-37(54)55-3/h8-15,17-18,20,28-29,45H,2,4-7,19H2,1,3H3,(H,42,53)(H,44,54)(H,46,52)(H,47,48)
• InChIKey: SBNJJEZANHAMRW-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 230.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.24
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-cyano-9-[3-[(5-methylpyrazin-2-yl)methylamino]-3-oxoprop-1-en-2-yl]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?

The IUPAC name of methyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-17-cyano-9-[3-[(5-methylpyrazin-2-yl)methylamino]-3-oxoprop-1-en-2-yl]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (CID 123160732) is methyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-17-cyano-9-[3-[(5-methylpyrazin-2-yl)methylamino]-3-oxoprop-1-en-2-yl]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-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-cyano-9-[3-[(5-methylpyrazin-2-yl)methylamino]-3-oxoprop-1-en-2-yl]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?

The canonical SMILES for methyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-17-cyano-9-[3-[(5-methylpyrazin-2-yl)methylamino]-3-oxoprop-1-en-2-yl]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate is C=C(C(=O)NCc1cnc(C)cn1)C1CCCCC(NC(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)c2nc(C#N)c([nH]2)-c2ccc(NC(=O)OC)cc2N1.

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

The InChIKey is SBNJJEZANHAMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36ClN13O4/c1-21-17-41-26(18-40-21)19-42-36(53)22(2)28-6-4-5-7-29(46-33(52)13-8-23-14-24(38)9-12-32(23)51-20-43-49-50-51)35-47-31(16-39)34(48-35)27-11-10-25(15-30(27)45-28)44-37(54)55-3/h8-15,17-18,20,28-29,45H,2,4-7,19H2,1,3H3,(H,42,53)(H,44,54)(H,46,52)(H,47,48).

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

methyl N-[14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-17-cyano-9-[3-[(5-methylpyrazin-2-yl)methylamino]-3-oxoprop-1-en-2-yl]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate has a molecular weight of 762.24 g/mol, XLogP of 4.95, 9 rotatable bonds, 5 hydrogen bond donors, and 13 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-cyano-9-[3-[(5-methylpyrazin-2-yl)methylamino]-3-oxoprop-1-en-2-yl]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate is sourced from PubChem (CID 123160732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).