3-[[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one

C29H32N6O4 — CID 3187558

About 3-[[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one

3-[[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 3187558) has the molecular formula C29H32N6O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is 3-[[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 3187558
• Molecular Formula: C29H32N6O4
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.25
• IUPAC Name: 3-[[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
• SMILES: COCCn1nnnc1C(c1cc2c(C)ccc(C)c2[nH]c1=O)N(Cc1ccc(OC)cc1)Cc1ccco1
• InChI: InChI=1S/C29H32N6O4/c1-19-7-8-20(2)26-24(19)16-25(29(36)30-26)27(28-31-32-33-35(28)13-15-37-3)34(18-23-6-5-14-39-23)17-21-9-11-22(38-4)12-10-21/h5-12,14,16,27H,13,15,17-18H2,1-4H3,(H,30,36)
• InChIKey: PGYAOBXUTSQFCM-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 111.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 3187558) is 3-[[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is COCCn1nnnc1C(c1cc2c(C)ccc(C)c2[nH]c1=O)N(Cc1ccc(OC)cc1)Cc1ccco1.

What is the InChIKey of 3-[[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

The InChIKey is PGYAOBXUTSQFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O4/c1-19-7-8-20(2)26-24(19)16-25(29(36)30-26)27(28-31-32-33-35(28)13-15-37-3)34(18-23-6-5-14-39-23)17-21-9-11-22(38-4)12-10-21/h5-12,14,16,27H,13,15,17-18H2,1-4H3,(H,30,36).

What are the key properties of 3-[[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

3-[[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 528.61 g/mol, XLogP of 4.17, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3187558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).