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

C30H25N7O4 — CID 1074636

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

7-[(S)-(1-benzyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 1074636) has the molecular formula C30H25N7O4 and a molecular weight of 547.58 g/mol. Its IUPAC name is 7-[(S)-(1-benzyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

• Compound Name: 7-[(S)-(1-benzyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• PubChem CID: 1074636
• Molecular Formula: C30H25N7O4
• Molecular Weight: 547.58 g/mol
• Exact Mass: 547.20
• IUPAC Name: 7-[(S)-(1-benzyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• SMILES: O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cccnc1)Cc1ccco1)OCO3
• InChI: InChI=1S/C30H25N7O4/c38-30-24(12-22-13-26-27(41-19-40-26)14-25(22)32-30)28(29-33-34-35-37(29)17-20-6-2-1-3-7-20)36(18-23-9-5-11-39-23)16-21-8-4-10-31-15-21/h1-15,28H,16-19H2,(H,32,38)/t28-/m0/s1
• InChIKey: XVICXVSUBHNIKQ-NDEPHWFRSA-N
• XLogP: 4.07
• TPSA: 124.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.58
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 7-[(S)-(1-benzyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 1074636) is 7-[(S)-(1-benzyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

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

The canonical SMILES for 7-[(S)-(1-benzyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccccc1)N(Cc1cccnc1)Cc1ccco1)OCO3.

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

The InChIKey is XVICXVSUBHNIKQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H25N7O4/c38-30-24(12-22-13-26-27(41-19-40-26)14-25(22)32-30)28(29-33-34-35-37(29)17-20-6-2-1-3-7-20)36(18-23-9-5-11-39-23)16-21-8-4-10-31-15-21/h1-15,28H,16-19H2,(H,32,38)/t28-/m0/s1.

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

7-[(S)-(1-benzyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 547.58 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(S)-(1-benzyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 1074636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).