8-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one

C29H34N6O3 — CID 1464879

About 8-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one

8-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (PubChem CID 1464879) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is 8-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.

Molecular Properties

• Compound Name: 8-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
• PubChem CID: 1464879
• Molecular Formula: C29H34N6O3
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.27
• IUPAC Name: 8-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
• SMILES: CC[C@H](c1nnnn1C1CCCC1)N(Cc1ccc(C)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
• InChI: InChI=1S/C29H34N6O3/c1-3-25(28-31-32-33-35(28)23-6-4-5-7-23)34(17-20-10-8-19(2)9-11-20)18-22-14-21-15-26-27(38-13-12-37-26)16-24(21)30-29(22)36/h8-11,14-16,23,25H,3-7,12-13,17-18H2,1-2H3,(H,30,36)/t25-/m1/s1
• InChIKey: SXDJITBAGQBLRU-RUZDIDTESA-N
• XLogP: 4.86
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?

The IUPAC name of 8-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (CID 1464879) is 8-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.

What is the SMILES notation for 8-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?

The canonical SMILES for 8-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is CC[C@H](c1nnnn1C1CCCC1)N(Cc1ccc(C)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3.

What is the InChIKey of 8-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?

The InChIKey is SXDJITBAGQBLRU-RUZDIDTESA-N. The full InChI is InChI=1S/C29H34N6O3/c1-3-25(28-31-32-33-35(28)23-6-4-5-7-23)34(17-20-10-8-19(2)9-11-20)18-22-14-21-15-26-27(38-13-12-37-26)16-24(21)30-29(22)36/h8-11,14-16,23,25H,3-7,12-13,17-18H2,1-2H3,(H,30,36)/t25-/m1/s1.

What are the key properties of 8-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?

8-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one has a molecular weight of 514.63 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is sourced from PubChem (CID 1464879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).