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

C28H31N7O5 — CID 3183703

IUPAC7-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCOc1ccc(N2CCN(C(c3cc4cc5c(cc4[nH]c3=O)OCO5)c3nnnn3CC3CCCO3)CC2)cc1
InChIInChI=1S/C28H31N7O5/c1-37-20-6-4-19(5-7-20)33-8-10-34(11-9-33)26(27-30-31-32-35(27)16-21-3-2-12-38-21)22-13-18-14-24-25(40-17-39-24)15-23(18)29-28(22)36/h4-7,13-15,21,26H,2-3,8-12,16-17H2,1H3,(H,29,36)
InChIKeyDRSFBWTUTLIQKQ-UHFFFAOYSA-N
MW545.60 g/mol
LogP2.34
Rot. Bonds7

About 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

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 (PubChem CID 3183703) has the molecular formula C28H31N7O5 and a molecular weight of 545.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID3183703
Molecular FormulaC28H31N7O5
Molecular Weight545.60 g/mol
Exact Mass545.24
IUPAC Name7-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCOc1ccc(N2CCN(C(c3cc4cc5c(cc4[nH]c3=O)OCO5)c3nnnn3CC3CCCO3)CC2)cc1
InChIInChI=1S/C28H31N7O5/c1-37-20-6-4-19(5-7-20)33-8-10-34(11-9-33)26(27-30-31-32-35(27)16-21-3-2-12-38-21)22-13-18-14-24-25(40-17-39-24)15-23(18)29-28(22)36/h4-7,13-15,21,26H,2-3,8-12,16-17H2,1H3,(H,29,36)
InChIKeyDRSFBWTUTLIQKQ-UHFFFAOYSA-N
XLogP2.34
TPSA119.86 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.60
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

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
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-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1148073
6-ethyl-3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 3176678
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
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
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
3-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3176934
7-methoxy-3-[(R)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one
CID 1145902
3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 1145998
6-methoxy-3-[(R)-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-1H-quinolin-2-one
CID 1147983

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(N2CCN(C(c3cc4cc5c(cc4[nH]c3=O)OCO5)c3nnnn3CC3CCCO3)CC2)cc1.
What is the InChIKey of 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?
The InChIKey is DRSFBWTUTLIQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O5/c1-37-20-6-4-19(5-7-20)33-8-10-34(11-9-33)26(27-30-31-32-35(27)16-21-3-2-12-38-21)22-13-18-14-24-25(40-17-39-24)15-23(18)29-28(22)36/h4-7,13-15,21,26H,2-3,8-12,16-17H2,1H3,(H,29,36).
What are the key properties of 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?
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 has a molecular weight of 545.60 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3183703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).