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

C28H29ClN10O4 — CID 77408275

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

methyl N-[17-carbamoyl-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate (PubChem CID 77408275) has the molecular formula C28H29ClN10O4 and a molecular weight of 605.06 g/mol. Its IUPAC name is methyl N-[17-carbamoyl-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-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-[17-carbamoyl-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
• PubChem CID: 77408275
• Molecular Formula: C28H29ClN10O4
• Molecular Weight: 605.06 g/mol
• Exact Mass: 604.21
• IUPAC Name: methyl N-[17-carbamoyl-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-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)NCCCCCC(NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1nc-2c(C(N)=O)[nH]1
• InChI: InChI=1S/C28H29ClN10O4/c1-43-28(42)33-18-8-9-19-21(14-18)31-12-4-2-3-5-20(27-35-24(19)25(36-27)26(30)41)34-23(40)11-6-16-13-17(29)7-10-22(16)39-15-32-37-38-39/h6-11,13-15,20,31H,2-5,12H2,1H3,(H2,30,41)(H,33,42)(H,34,40)(H,35,36)
• InChIKey: LFPVGLXDZXMBPB-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 194.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.06
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[17-carbamoyl-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-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-[17-carbamoyl-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate (CID 77408275) is methyl N-[17-carbamoyl-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-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-[17-carbamoyl-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-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-[17-carbamoyl-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-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)NCCCCCC(NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1nc-2c(C(N)=O)[nH]1.

What is the InChIKey of methyl N-[17-carbamoyl-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-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 LFPVGLXDZXMBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN10O4/c1-43-28(42)33-18-8-9-19-21(14-18)31-12-4-2-3-5-20(27-35-24(19)25(36-27)26(30)41)34-23(40)11-6-16-13-17(29)7-10-22(16)39-15-32-37-38-39/h6-11,13-15,20,31H,2-5,12H2,1H3,(H2,30,41)(H,33,42)(H,34,40)(H,35,36).

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

methyl N-[17-carbamoyl-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-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 605.06 g/mol, XLogP of 3.84, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[17-carbamoyl-14-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]prop-2-enoylamino]-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 77408275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).