7-[(S)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

C29H28N6O4 — CID 1074642

About 7-[(S)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

7-[(S)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 1074642) has the molecular formula C29H28N6O4 and a molecular weight of 524.58 g/mol. Its IUPAC name is 7-[(S)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

• Compound Name: 7-[(S)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• PubChem CID: 1074642
• Molecular Formula: C29H28N6O4
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.22
• IUPAC Name: 7-[(S)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• SMILES: O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCC1)N(Cc1ccccc1)Cc1ccco1)OCO3
• InChI: InChI=1S/C29H28N6O4/c36-29-23(13-20-14-25-26(39-18-38-25)15-24(20)30-29)27(28-31-32-33-35(28)21-9-4-5-10-21)34(17-22-11-6-12-37-22)16-19-7-2-1-3-8-19/h1-3,6-8,11-15,21,27H,4-5,9-10,16-18H2,(H,30,36)/t27-/m0/s1
• InChIKey: ZXCQWUVZVXPNJU-MHZLTWQESA-N
• XLogP: 4.74
• TPSA: 111.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[(S)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?

The IUPAC name of 7-[(S)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 1074642) is 7-[(S)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

What is the SMILES notation for 7-[(S)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?

The canonical SMILES for 7-[(S)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C1CCCC1)N(Cc1ccccc1)Cc1ccco1)OCO3.

What is the InChIKey of 7-[(S)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?

The InChIKey is ZXCQWUVZVXPNJU-MHZLTWQESA-N. The full InChI is InChI=1S/C29H28N6O4/c36-29-23(13-20-14-25-26(39-18-38-25)15-24(20)30-29)27(28-31-32-33-35(28)21-9-4-5-10-21)34(17-22-11-6-12-37-22)16-19-7-2-1-3-8-19/h1-3,6-8,11-15,21,27H,4-5,9-10,16-18H2,(H,30,36)/t27-/m0/s1.

What are the key properties of 7-[(S)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?

7-[(S)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 524.58 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(S)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 1074642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).