7-[(S)-[benzyl(pyridin-3-ylmethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

C29H29N7O3 — CID 1074659

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

7-[(S)-[benzyl(pyridin-3-ylmethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 1074659) has the molecular formula C29H29N7O3 and a molecular weight of 523.60 g/mol. Its IUPAC name is 7-[(S)-[benzyl(pyridin-3-ylmethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

• Compound Name: 7-[(S)-[benzyl(pyridin-3-ylmethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• PubChem CID: 1074659
• Molecular Formula: C29H29N7O3
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.23
• IUPAC Name: 7-[(S)-[benzyl(pyridin-3-ylmethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• SMILES: CC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N(Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C29H29N7O3/c1-29(2,3)36-27(32-33-34-36)26(22-12-21-13-24-25(39-18-38-24)14-23(21)31-28(22)37)35(16-19-8-5-4-6-9-19)17-20-10-7-11-30-15-20/h4-15,26H,16-18H2,1-3H3,(H,31,37)/t26-/m0/s1
• InChIKey: FVVJQCUEODHKAU-SANMLTNESA-N
• XLogP: 4.19
• TPSA: 111.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 7-[(S)-[benzyl(pyridin-3-ylmethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 1074659) is 7-[(S)-[benzyl(pyridin-3-ylmethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

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

The canonical SMILES for 7-[(S)-[benzyl(pyridin-3-ylmethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is CC(C)(C)n1nnnc1[C@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)N(Cc1ccccc1)Cc1cccnc1.

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

The InChIKey is FVVJQCUEODHKAU-SANMLTNESA-N. The full InChI is InChI=1S/C29H29N7O3/c1-29(2,3)36-27(32-33-34-36)26(22-12-21-13-24-25(39-18-38-24)14-23(21)31-28(22)37)35(16-19-8-5-4-6-9-19)17-20-10-7-11-30-15-20/h4-15,26H,16-18H2,1-3H3,(H,31,37)/t26-/m0/s1.

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

7-[(S)-[benzyl(pyridin-3-ylmethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 523.60 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(S)-[benzyl(pyridin-3-ylmethyl)amino]-(1-tert-butyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 1074659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).