methyl N-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydroquinolin-8-yl]-1H-imidazol-5-yl]phenyl]carbamate

C27H23ClN8O2 — CID 122632636

About methyl N-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydroquinolin-8-yl]-1H-imidazol-5-yl]phenyl]carbamate

methyl N-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydroquinolin-8-yl]-1H-imidazol-5-yl]phenyl]carbamate (PubChem CID 122632636) has the molecular formula C27H23ClN8O2 and a molecular weight of 526.99 g/mol. Its IUPAC name is methyl N-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydroquinolin-8-yl]-1H-imidazol-5-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydroquinolin-8-yl]-1H-imidazol-5-yl]phenyl]carbamate
• PubChem CID: 122632636
• Molecular Formula: C27H23ClN8O2
• Molecular Weight: 526.99 g/mol
• Exact Mass: 526.16
• IUPAC Name: methyl N-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydroquinolin-8-yl]-1H-imidazol-5-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(-c2cnc(C3CCCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cnc43)[nH]2)cc1
• InChI: InChI=1S/C27H23ClN8O2/c1-38-27(37)32-20-8-5-16(6-9-20)23-14-30-26(33-23)21-4-2-3-17-11-18(13-29-25(17)21)22-12-19(28)7-10-24(22)36-15-31-34-35-36/h5-15,21H,2-4H2,1H3,(H,30,33)(H,32,37)
• InChIKey: NTGAOTATFYGWPD-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 123.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.99
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydroquinolin-8-yl]-1H-imidazol-5-yl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydroquinolin-8-yl]-1H-imidazol-5-yl]phenyl]carbamate (CID 122632636) is methyl N-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydroquinolin-8-yl]-1H-imidazol-5-yl]phenyl]carbamate.

What is the SMILES notation for methyl N-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydroquinolin-8-yl]-1H-imidazol-5-yl]phenyl]carbamate?

The canonical SMILES for methyl N-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydroquinolin-8-yl]-1H-imidazol-5-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cnc(C3CCCc4cc(-c5cc(Cl)ccc5-n5cnnn5)cnc43)[nH]2)cc1.

What is the InChIKey of methyl N-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydroquinolin-8-yl]-1H-imidazol-5-yl]phenyl]carbamate?

The InChIKey is NTGAOTATFYGWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN8O2/c1-38-27(37)32-20-8-5-16(6-9-20)23-14-30-26(33-23)21-4-2-3-17-11-18(13-29-25(17)21)22-12-19(28)7-10-24(22)36-15-31-34-35-36/h5-15,21H,2-4H2,1H3,(H,30,33)(H,32,37).

What are the key properties of methyl N-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydroquinolin-8-yl]-1H-imidazol-5-yl]phenyl]carbamate?

methyl N-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydroquinolin-8-yl]-1H-imidazol-5-yl]phenyl]carbamate has a molecular weight of 526.99 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydroquinolin-8-yl]-1H-imidazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 122632636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).