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

C29H32N6O5 — CID 1428773

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

8-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (PubChem CID 1428773) has the molecular formula C29H32N6O5 and a molecular weight of 544.61 g/mol. Its IUPAC name is 8-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.

Molecular Properties

• Compound Name: 8-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
• PubChem CID: 1428773
• Molecular Formula: C29H32N6O5
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.24
• IUPAC Name: 8-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
• SMILES: CC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
• InChI: InChI=1S/C29H32N6O5/c1-2-23(28-31-32-33-35(28)21-5-3-4-6-21)34(15-18-7-8-24-25(11-18)40-17-39-24)16-20-12-19-13-26-27(38-10-9-37-26)14-22(19)30-29(20)36/h7-8,11-14,21,23H,2-6,9-10,15-17H2,1H3,(H,30,36)/t23-/m0/s1
• InChIKey: XNBWKIIATCOLHI-QHCPKHFHSA-N
• XLogP: 4.28
• TPSA: 116.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 8-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (CID 1428773) is 8-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.

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

The canonical SMILES for 8-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is CC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3.

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

The InChIKey is XNBWKIIATCOLHI-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H32N6O5/c1-2-23(28-31-32-33-35(28)21-5-3-4-6-21)34(15-18-7-8-24-25(11-18)40-17-39-24)16-20-12-19-13-26-27(38-10-9-37-26)14-22(19)30-29(20)36/h7-8,11-14,21,23H,2-6,9-10,15-17H2,1H3,(H,30,36)/t23-/m0/s1.

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

8-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one has a molecular weight of 544.61 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is sourced from PubChem (CID 1428773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).