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

C30H36N6O3 — CID 3203545

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

8-[[1-(1-cyclopentyltetrazol-5-yl)butyl-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (PubChem CID 3203545) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is 8-[[1-(1-cyclopentyltetrazol-5-yl)butyl-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.

Molecular Properties

• Compound Name: 8-[[1-(1-cyclopentyltetrazol-5-yl)butyl-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
• PubChem CID: 3203545
• Molecular Formula: C30H36N6O3
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.28
• IUPAC Name: 8-[[1-(1-cyclopentyltetrazol-5-yl)butyl-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
• SMILES: CCCC(c1nnnn1C1CCCC1)N(Cc1ccc(C)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
• InChI: InChI=1S/C30H36N6O3/c1-3-6-26(29-32-33-34-36(29)24-7-4-5-8-24)35(18-21-11-9-20(2)10-12-21)19-23-15-22-16-27-28(39-14-13-38-27)17-25(22)31-30(23)37/h9-12,15-17,24,26H,3-8,13-14,18-19H2,1-2H3,(H,31,37)
• InChIKey: MFVUPILTGLOKAO-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 8-[[1-(1-cyclopentyltetrazol-5-yl)butyl-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (CID 3203545) is 8-[[1-(1-cyclopentyltetrazol-5-yl)butyl-[(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-[[1-(1-cyclopentyltetrazol-5-yl)butyl-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?

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

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

The InChIKey is MFVUPILTGLOKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O3/c1-3-6-26(29-32-33-34-36(29)24-7-4-5-8-24)35(18-21-11-9-20(2)10-12-21)19-23-15-22-16-27-28(39-14-13-38-27)17-25(22)31-30(23)37/h9-12,15-17,24,26H,3-8,13-14,18-19H2,1-2H3,(H,31,37).

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

8-[[1-(1-cyclopentyltetrazol-5-yl)butyl-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one has a molecular weight of 528.66 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[1-(1-cyclopentyltetrazol-5-yl)butyl-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is sourced from PubChem (CID 3203545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).