7-[(R)-(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

C27H31N7O3 — CID 6555714

About 7-[(R)-(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

7-[(R)-(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 6555714) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is 7-[(R)-(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

• Compound Name: 7-[(R)-(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• PubChem CID: 6555714
• Molecular Formula: C27H31N7O3
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.25
• IUPAC Name: 7-[(R)-(4-benzylpiperazin-1-yl)-(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)N1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C27H31N7O3/c1-27(2,3)34-25(29-30-31-34)24(33-11-9-32(10-12-33)16-18-7-5-4-6-8-18)20-13-19-14-22-23(37-17-36-22)15-21(19)28-26(20)35/h4-8,13-15,24H,9-12,16-17H2,1-3H3,(H,28,35)/t24-/m1/s1
• InChIKey: WLTGNCWNAMIYLU-XMMPIXPASA-N
• XLogP: 2.91
• TPSA: 101.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 7-[(R)-(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 6555714) is 7-[(R)-(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

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

The canonical SMILES for 7-[(R)-(4-benzylpiperazin-1-yl)-(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)N1CCN(Cc2ccccc2)CC1.

What is the InChIKey of 7-[(R)-(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?

The InChIKey is WLTGNCWNAMIYLU-XMMPIXPASA-N. The full InChI is InChI=1S/C27H31N7O3/c1-27(2,3)34-25(29-30-31-34)24(33-11-9-32(10-12-33)16-18-7-5-4-6-8-18)20-13-19-14-22-23(37-17-36-22)15-21(19)28-26(20)35/h4-8,13-15,24H,9-12,16-17H2,1-3H3,(H,28,35)/t24-/m1/s1.

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

7-[(R)-(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 501.59 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(R)-(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 6555714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).