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

C27H29N7O5 — CID 3183607

IUPAC7-[[4-(4-hydroxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESO=c1[nH]c2cc3c(cc2cc1C(c1nnnn1CC1CCCO1)N1CCN(c2ccc(O)cc2)CC1)OCO3
InChIInChI=1S/C27H29N7O5/c35-19-5-3-18(4-6-19)32-7-9-33(10-8-32)25(26-29-30-31-34(26)15-20-2-1-11-37-20)21-12-17-13-23-24(39-16-38-23)14-22(17)28-27(21)36/h3-6,12-14,20,25,35H,1-2,7-11,15-16H2,(H,28,36)
InChIKeyXMHWMJUQFPAYDC-UHFFFAOYSA-N
MW531.57 g/mol
LogP2.04
Rot. Bonds6

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

7-[[4-(4-hydroxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 3183607) has the molecular formula C27H29N7O5 and a molecular weight of 531.57 g/mol. Its IUPAC name is 7-[[4-(4-hydroxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

Compound Name7-[[4-(4-hydroxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID3183607
Molecular FormulaC27H29N7O5
Molecular Weight531.57 g/mol
Exact Mass531.22
IUPAC Name7-[[4-(4-hydroxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESO=c1[nH]c2cc3c(cc2cc1C(c1nnnn1CC1CCCO1)N1CCN(c2ccc(O)cc2)CC1)OCO3
InChIInChI=1S/C27H29N7O5/c35-19-5-3-18(4-6-19)32-7-9-33(10-8-32)25(26-29-30-31-34(26)15-20-2-1-11-37-20)21-12-17-13-23-24(39-16-38-23)14-22(17)28-27(21)36/h3-6,12-14,20,25,35H,1-2,7-11,15-16H2,(H,28,36)
InChIKeyXMHWMJUQFPAYDC-UHFFFAOYSA-N
XLogP2.04
TPSA130.86 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.57
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Related Compounds

7-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183703
7-[(S)-(4-hydroxypiperidin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1161042
7-[(S)-(4-methylpiperazin-1-yl)-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1161119
8-[(S)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1161337
7-[(R)-(4-benzylpiperidin-1-yl)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1160862
7-[(R)-[4-(furan-2-carbonyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1160880
7-methoxy-3-[(S)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 1145974
7-methoxy-3-[(S)-[4-(4-methoxyphenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 1145977
3-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1160728
7-[(1-cyclohexyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183606
3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 3175188
3-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1148073

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(4-hydroxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The IUPAC name of 7-[[4-(4-hydroxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 3183607) is 7-[[4-(4-hydroxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.
What is the SMILES notation for 7-[[4-(4-hydroxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The canonical SMILES for 7-[[4-(4-hydroxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is O=c1[nH]c2cc3c(cc2cc1C(c1nnnn1CC1CCCO1)N1CCN(c2ccc(O)cc2)CC1)OCO3.
What is the InChIKey of 7-[[4-(4-hydroxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is XMHWMJUQFPAYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O5/c35-19-5-3-18(4-6-19)32-7-9-33(10-8-32)25(26-29-30-31-34(26)15-20-2-1-11-37-20)21-12-17-13-23-24(39-16-38-23)14-22(17)28-27(21)36/h3-6,12-14,20,25,35H,1-2,7-11,15-16H2,(H,28,36).
What are the key properties of 7-[[4-(4-hydroxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
7-[[4-(4-hydroxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 531.57 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(4-hydroxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 3183607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).