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

C29H34N6O4 — CID 3199583

IUPAC8-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[(2-methoxyphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESCCC(c1nnnn1C1CCCC1)N(Cc1ccccc1OC)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
InChIInChI=1S/C29H34N6O4/c1-3-24(28-31-32-33-35(28)22-9-5-6-10-22)34(17-19-8-4-7-11-25(19)37-2)18-21-14-20-15-26-27(39-13-12-38-26)16-23(20)30-29(21)36/h4,7-8,11,14-16,22,24H,3,5-6,9-10,12-13,17-18H2,1-2H3,(H,30,36)
InChIKeyGWGDORFOHOTDEY-UHFFFAOYSA-N
MW530.63 g/mol
LogP4.56
Rot. Bonds9

About 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

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 (PubChem CID 3199583) has the molecular formula C29H34N6O4 and a molecular weight of 530.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[(2-methoxyphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
PubChem CID3199583
Molecular FormulaC29H34N6O4
Molecular Weight530.63 g/mol
Exact Mass530.26
IUPAC Name8-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[(2-methoxyphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESCCC(c1nnnn1C1CCCC1)N(Cc1ccccc1OC)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
InChIInChI=1S/C29H34N6O4/c1-3-24(28-31-32-33-35(28)22-9-5-6-10-22)34(17-19-8-4-7-11-25(19)37-2)18-21-14-20-15-26-27(39-13-12-38-26)16-23(20)30-29(21)36/h4,7-8,11,14-16,22,24H,3,5-6,9-10,12-13,17-18H2,1-2H3,(H,30,36)
InChIKeyGWGDORFOHOTDEY-UHFFFAOYSA-N
XLogP4.56
TPSA107.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.63
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-[[1,3-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
7-[[(2-methoxyphenyl)methyl-[(1S)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 98104044
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
7-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(oxolan-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3201070
3-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 1464658
3-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 1464789
3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3199726
8-[[cyclopentyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1437155
3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[(4-fluorophenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3199175
3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3199433
3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3199395

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(c1nnnn1C1CCCC1)N(Cc1ccccc1OC)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3.
What is the InChIKey of 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?
The InChIKey is GWGDORFOHOTDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O4/c1-3-24(28-31-32-33-35(28)22-9-5-6-10-22)34(17-19-8-4-7-11-25(19)37-2)18-21-14-20-15-26-27(39-13-12-38-26)16-23(20)30-29(21)36/h4,7-8,11,14-16,22,24H,3,5-6,9-10,12-13,17-18H2,1-2H3,(H,30,36).
What are the key properties of 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?
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 has a molecular weight of 530.63 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3199583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).