7-[(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

C27H31N7O4 — CID 3187928

IUPAC7-[(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESO=c1[nH]c2cc3c(cc2cc1C(c1nnnn1C1CCCCC1)N1CCN(Cc2ccco2)CC1)OCO3
InChIInChI=1S/C27H31N7O4/c35-27-21(13-18-14-23-24(38-17-37-23)15-22(18)28-27)25(26-29-30-31-34(26)19-5-2-1-3-6-19)33-10-8-32(9-11-33)16-20-7-4-12-36-20/h4,7,12-15,19,25H,1-3,5-6,8-11,16-17H2,(H,28,35)
InChIKeySTVPKEFFSAIPDX-UHFFFAOYSA-N
MW517.59 g/mol
LogP3.25
Rot. Bonds6

About 7-[(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

7-[(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 3187928) has the molecular formula C27H31N7O4 and a molecular weight of 517.59 g/mol. Its IUPAC name is 7-[(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

Compound Name7-[(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID3187928
Molecular FormulaC27H31N7O4
Molecular Weight517.59 g/mol
Exact Mass517.24
IUPAC Name7-[(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESO=c1[nH]c2cc3c(cc2cc1C(c1nnnn1C1CCCCC1)N1CCN(Cc2ccco2)CC1)OCO3
InChIInChI=1S/C27H31N7O4/c35-27-21(13-18-14-23-24(38-17-37-23)15-22(18)28-27)25(26-29-30-31-34(26)19-5-2-1-3-6-19)33-10-8-32(9-11-33)16-20-7-4-12-36-20/h4,7,12-15,19,25H,1-3,5-6,8-11,16-17H2,(H,28,35)
InChIKeySTVPKEFFSAIPDX-UHFFFAOYSA-N
XLogP3.25
TPSA114.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 7-[(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one with MolForge

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Related Compounds

7-[(1-cyclohexyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183628
7-[(R)-(1-cyclopentyltetrazol-5-yl)-piperidin-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1161088
7-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1161035
7-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 6551301
7-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-hydroxypiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 6551268
7-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 6551286
7-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 92764410
7-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1161107
3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1148558
7-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1161155
7-[(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3150518
8-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1161399

Frequently Asked Questions

What is the IUPAC name of 7-[(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The IUPAC name of 7-[(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 3187928) is 7-[(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.
What is the SMILES notation for 7-[(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The canonical SMILES for 7-[(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is O=c1[nH]c2cc3c(cc2cc1C(c1nnnn1C1CCCCC1)N1CCN(Cc2ccco2)CC1)OCO3.
What is the InChIKey of 7-[(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is STVPKEFFSAIPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O4/c35-27-21(13-18-14-23-24(38-17-37-23)15-22(18)28-27)25(26-29-30-31-34(26)19-5-2-1-3-6-19)33-10-8-32(9-11-33)16-20-7-4-12-36-20/h4,7,12-15,19,25H,1-3,5-6,8-11,16-17H2,(H,28,35).
What are the key properties of 7-[(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
7-[(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 517.59 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 3187928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).