methyl N-[(14S)-14-[[1-(3-chlorophenyl)triazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate

C26H25ClN8O4 — CID 71262969

About methyl N-[(14S)-14-[[1-(3-chlorophenyl)triazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate

methyl N-[(14S)-14-[[1-(3-chlorophenyl)triazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (PubChem CID 71262969) has the molecular formula C26H25ClN8O4 and a molecular weight of 548.99 g/mol. Its IUPAC name is methyl N-[(14S)-14-[[1-(3-chlorophenyl)triazole-4-carbonyl]amino]-9-oxo-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-[(14S)-14-[[1-(3-chlorophenyl)triazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
• PubChem CID: 71262969
• Molecular Formula: C26H25ClN8O4
• Molecular Weight: 548.99 g/mol
• Exact Mass: 548.17
• IUPAC Name: methyl N-[(14S)-14-[[1-(3-chlorophenyl)triazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
• SMILES: COC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](NC(=O)c1cn(-c3cccc(Cl)c3)nn1)c1ncc-2[nH]1
• InChI: InChI=1S/C26H25ClN8O4/c1-39-26(38)29-16-9-10-18-20(12-16)30-23(36)8-3-2-7-19(24-28-13-21(18)31-24)32-25(37)22-14-35(34-33-22)17-6-4-5-15(27)11-17/h4-6,9-14,19H,2-3,7-8H2,1H3,(H,28,31)(H,29,38)(H,30,36)(H,32,37)/t19-/m0/s1
• InChIKey: RYNDLQHJFGSRDC-IBGZPJMESA-N
• XLogP: 4.47
• TPSA: 155.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.99
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(14S)-14-[[1-(3-chlorophenyl)triazole-4-carbonyl]amino]-9-oxo-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-[(14S)-14-[[1-(3-chlorophenyl)triazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (CID 71262969) is methyl N-[(14S)-14-[[1-(3-chlorophenyl)triazole-4-carbonyl]amino]-9-oxo-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-[(14S)-14-[[1-(3-chlorophenyl)triazole-4-carbonyl]amino]-9-oxo-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-[(14S)-14-[[1-(3-chlorophenyl)triazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@H](NC(=O)c1cn(-c3cccc(Cl)c3)nn1)c1ncc-2[nH]1.

What is the InChIKey of methyl N-[(14S)-14-[[1-(3-chlorophenyl)triazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?

The InChIKey is RYNDLQHJFGSRDC-IBGZPJMESA-N. The full InChI is InChI=1S/C26H25ClN8O4/c1-39-26(38)29-16-9-10-18-20(12-16)30-23(36)8-3-2-7-19(24-28-13-21(18)31-24)32-25(37)22-14-35(34-33-22)17-6-4-5-15(27)11-17/h4-6,9-14,19H,2-3,7-8H2,1H3,(H,28,31)(H,29,38)(H,30,36)(H,32,37)/t19-/m0/s1.

What are the key properties of methyl N-[(14S)-14-[[1-(3-chlorophenyl)triazole-4-carbonyl]amino]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?

methyl N-[(14S)-14-[[1-(3-chlorophenyl)triazole-4-carbonyl]amino]-9-oxo-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 548.99 g/mol, XLogP of 4.47, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(14S)-14-[[1-(3-chlorophenyl)triazole-4-carbonyl]amino]-9-oxo-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 71262969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).