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

C27H28N6O6 — CID 98103480

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

8-[[1,3-benzodioxol-5-ylmethyl-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (PubChem CID 98103480) has the molecular formula C27H28N6O6 and a molecular weight of 532.56 g/mol. Its IUPAC name is 8-[[1,3-benzodioxol-5-ylmethyl-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]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-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
• PubChem CID: 98103480
• Molecular Formula: C27H28N6O6
• Molecular Weight: 532.56 g/mol
• Exact Mass: 532.21
• IUPAC Name: 8-[[1,3-benzodioxol-5-ylmethyl-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
• SMILES: O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc2c(c1)OCO2)Cc1nnnn1C[C@H]1CCCO1)OCCO3
• InChI: InChI=1S/C27H28N6O6/c34-27-19(9-18-10-24-25(11-21(18)28-27)37-7-6-36-24)13-32(12-17-3-4-22-23(8-17)39-16-38-22)15-26-29-30-31-33(26)14-20-2-1-5-35-20/h3-4,8-11,20H,1-2,5-7,12-16H2,(H,28,34)/t20-/m1/s1
• InChIKey: QMNFELVFZNBGMR-HXUWFJFHSA-N
• XLogP: 2.40
• TPSA: 125.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.56
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 8-[[1,3-benzodioxol-5-ylmethyl-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]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-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (CID 98103480) is 8-[[1,3-benzodioxol-5-ylmethyl-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]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-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]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-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is O=c1[nH]c2cc3c(cc2cc1CN(Cc1ccc2c(c1)OCO2)Cc1nnnn1C[C@H]1CCCO1)OCCO3.

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

The InChIKey is QMNFELVFZNBGMR-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H28N6O6/c34-27-19(9-18-10-24-25(11-21(18)28-27)37-7-6-36-24)13-32(12-17-3-4-22-23(8-17)39-16-38-22)15-26-29-30-31-33(26)14-20-2-1-5-35-20/h3-4,8-11,20H,1-2,5-7,12-16H2,(H,28,34)/t20-/m1/s1.

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

8-[[1,3-benzodioxol-5-ylmethyl-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one has a molecular weight of 532.56 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[1,3-benzodioxol-5-ylmethyl-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is sourced from PubChem (CID 98103480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).