7-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(oxolan-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

C25H32N6O4 — CID 3201070

IUPAC7-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(oxolan-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCCC(c1nnnn1C1CCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)CC1CCCO1
InChIInChI=1S/C25H32N6O4/c1-2-21(24-27-28-29-31(24)18-6-3-4-7-18)30(14-19-8-5-9-33-19)13-17-10-16-11-22-23(35-15-34-22)12-20(16)26-25(17)32/h10-12,18-19,21H,2-9,13-15H2,1H3,(H,26,32)
InChIKeyQERZYBGWZRVMCH-UHFFFAOYSA-N
MW480.57 g/mol
LogP3.49
Rot. Bonds8

About 7-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(oxolan-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

7-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(oxolan-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 3201070) has the molecular formula C25H32N6O4 and a molecular weight of 480.57 g/mol. Its IUPAC name is 7-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(oxolan-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

Compound Name7-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(oxolan-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID3201070
Molecular FormulaC25H32N6O4
Molecular Weight480.57 g/mol
Exact Mass480.25
IUPAC Name7-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(oxolan-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCCC(c1nnnn1C1CCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)CC1CCCO1
InChIInChI=1S/C25H32N6O4/c1-2-21(24-27-28-29-31(24)18-6-3-4-7-18)30(14-19-8-5-9-33-19)13-17-10-16-11-22-23(35-15-34-22)12-20(16)26-25(17)32/h10-12,18-19,21H,2-9,13-15H2,1H3,(H,26,32)
InChIKeyQERZYBGWZRVMCH-UHFFFAOYSA-N
XLogP3.49
TPSA107.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1464527
3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(oxolan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199260
3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)propyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 124899650
3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)butyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 124899717
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
3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)propyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 124899727
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
8-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(oxolan-2-ylmethyl)amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 3199624
8-[[[(1S)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 98103622
8-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[(2-methoxyphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 3199583
3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)butyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 124899601
7-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclohexyltetrazol-5-yl)butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 98105108

Frequently Asked Questions

What is the IUPAC name of 7-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(oxolan-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The IUPAC name of 7-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(oxolan-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 3201070) is 7-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(oxolan-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.
What is the SMILES notation for 7-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(oxolan-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The canonical SMILES for 7-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(oxolan-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is CCC(c1nnnn1C1CCCC1)N(Cc1cc2cc3c(cc2[nH]c1=O)OCO3)CC1CCCO1.
What is the InChIKey of 7-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(oxolan-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is QERZYBGWZRVMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O4/c1-2-21(24-27-28-29-31(24)18-6-3-4-7-18)30(14-19-8-5-9-33-19)13-17-10-16-11-22-23(35-15-34-22)12-20(16)26-25(17)32/h10-12,18-19,21H,2-9,13-15H2,1H3,(H,26,32).
What are the key properties of 7-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(oxolan-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
7-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(oxolan-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 480.57 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(oxolan-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 3201070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).