3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-(furan-2-ylmethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one

C27H34N6O3 — CID 3203525

About 3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-(furan-2-ylmethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one

3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-(furan-2-ylmethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 3203525) has the molecular formula C27H34N6O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is 3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-(furan-2-ylmethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-(furan-2-ylmethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one
• PubChem CID: 3203525
• Molecular Formula: C27H34N6O3
• Molecular Weight: 490.61 g/mol
• Exact Mass: 490.27
• IUPAC Name: 3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-(furan-2-ylmethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one
• SMILES: CCCC(c1nnnn1C1CCCCC1)N(Cc1ccco1)Cc1cc2ccc(OC)cc2[nH]c1=O
• InChI: InChI=1S/C27H34N6O3/c1-3-8-25(26-29-30-31-33(26)21-9-5-4-6-10-21)32(18-23-11-7-14-36-23)17-20-15-19-12-13-22(35-2)16-24(19)28-27(20)34/h7,11-16,21,25H,3-6,8-10,17-18H2,1-2H3,(H,28,34)
• InChIKey: VGAUYSKOKFCBKN-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 102.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.61
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-(furan-2-ylmethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one?

The IUPAC name of 3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-(furan-2-ylmethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one (CID 3203525) is 3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-(furan-2-ylmethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-(furan-2-ylmethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-(furan-2-ylmethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one is CCCC(c1nnnn1C1CCCCC1)N(Cc1ccco1)Cc1cc2ccc(OC)cc2[nH]c1=O.

What is the InChIKey of 3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-(furan-2-ylmethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one?

The InChIKey is VGAUYSKOKFCBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3/c1-3-8-25(26-29-30-31-33(26)21-9-5-4-6-10-21)32(18-23-11-7-14-36-23)17-20-15-19-12-13-22(35-2)16-24(19)28-27(20)34/h7,11-16,21,25H,3-6,8-10,17-18H2,1-2H3,(H,28,34).

What are the key properties of 3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-(furan-2-ylmethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one?

3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-(furan-2-ylmethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 490.61 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-(furan-2-ylmethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 3203525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).