3-[(R)-[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one

C29H31ClN6O3 — CID 1373711

About 3-[(R)-[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one

3-[(R)-[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 1373711) has the molecular formula C29H31ClN6O3 and a molecular weight of 547.06 g/mol. Its IUPAC name is 3-[(R)-[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
• PubChem CID: 1373711
• Molecular Formula: C29H31ClN6O3
• Molecular Weight: 547.06 g/mol
• Exact Mass: 546.21
• IUPAC Name: 3-[(R)-[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
• SMILES: CCC(C)(C)n1nnnc1[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)N(Cc1ccc(Cl)cc1)Cc1ccco1
• InChI: InChI=1S/C29H31ClN6O3/c1-5-29(2,3)36-27(32-33-34-36)26(24-15-20-10-13-22(38-4)16-25(20)31-28(24)37)35(18-23-7-6-14-39-23)17-19-8-11-21(30)12-9-19/h6-16,26H,5,17-18H2,1-4H3,(H,31,37)/t26-/m1/s1
• InChIKey: YHXRXWDFUQVOHW-AREMUKBSSA-N
• XLogP: 5.71
• TPSA: 102.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.06
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one (CID 1373711) is 3-[(R)-[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[(R)-[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one is CCC(C)(C)n1nnnc1[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)N(Cc1ccc(Cl)cc1)Cc1ccco1.

What is the InChIKey of 3-[(R)-[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?

The InChIKey is YHXRXWDFUQVOHW-AREMUKBSSA-N. The full InChI is InChI=1S/C29H31ClN6O3/c1-5-29(2,3)36-27(32-33-34-36)26(24-15-20-10-13-22(38-4)16-25(20)31-28(24)37)35(18-23-7-6-14-39-23)17-19-8-11-21(30)12-9-19/h6-16,26H,5,17-18H2,1-4H3,(H,31,37)/t26-/m1/s1.

What are the key properties of 3-[(R)-[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one?

3-[(R)-[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 547.06 g/mol, XLogP of 5.71, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 1373711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).