3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one

C27H30N6O3 — CID 646027

IUPAC3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCC3)cc2c1
InChIInChI=1S/C27H30N6O3/c1-2-18-7-9-23-20(11-18)13-21(27(34)28-23)15-32(14-19-8-10-24-25(12-19)36-17-35-24)16-26-29-30-31-33(26)22-5-3-4-6-22/h7-13,22H,2-6,14-17H2,1H3,(H,28,34)
InChIKeyQHZVBMXEUDRGPR-UHFFFAOYSA-N
MW486.58 g/mol
LogP4.12
Rot. Bonds8

About 3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one

3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 646027) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
PubChem CID646027
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Name3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCC3)cc2c1
InChIInChI=1S/C27H30N6O3/c1-2-18-7-9-23-20(11-18)13-21(27(34)28-23)15-32(14-19-8-10-24-25(12-19)36-17-35-24)16-26-29-30-31-33(26)22-5-3-4-6-22/h7-13,22H,2-6,14-17H2,1H3,(H,28,34)
InChIKeyQHZVBMXEUDRGPR-UHFFFAOYSA-N
XLogP4.12
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one (CID 646027) is 3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3C3CCCC3)cc2c1.
What is the InChIKey of 3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one?
The InChIKey is QHZVBMXEUDRGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-2-18-7-9-23-20(11-18)13-21(27(34)28-23)15-32(14-19-8-10-24-25(12-19)36-17-35-24)16-26-29-30-31-33(26)22-5-3-4-6-22/h7-13,22H,2-6,14-17H2,1H3,(H,28,34).
What are the key properties of 3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one?
3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 486.58 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,3-benzodioxol-5-ylmethyl-[(1-cyclopentyltetrazol-5-yl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 646027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).