7-[(1-cyclopentyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

C28H31N7O4 — CID 3183705

IUPAC7-[(1-cyclopentyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCOc1ccc(N2CCN(C(c3cc4cc5c(cc4[nH]c3=O)OCO5)c3nnnn3C3CCCC3)CC2)cc1
InChIInChI=1S/C28H31N7O4/c1-37-21-8-6-19(7-9-21)33-10-12-34(13-11-33)26(27-30-31-32-35(27)20-4-2-3-5-20)22-14-18-15-24-25(39-17-38-24)16-23(18)29-28(22)36/h6-9,14-16,20,26H,2-5,10-13,17H2,1H3,(H,29,36)
InChIKeyQKQSBDUGOJIENT-UHFFFAOYSA-N
MW529.60 g/mol
LogP3.28
Rot. Bonds6

About 7-[(1-cyclopentyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

7-[(1-cyclopentyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 3183705) has the molecular formula C28H31N7O4 and a molecular weight of 529.60 g/mol. Its IUPAC name is 7-[(1-cyclopentyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

Compound Name7-[(1-cyclopentyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID3183705
Molecular FormulaC28H31N7O4
Molecular Weight529.60 g/mol
Exact Mass529.24
IUPAC Name7-[(1-cyclopentyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCOc1ccc(N2CCN(C(c3cc4cc5c(cc4[nH]c3=O)OCO5)c3nnnn3C3CCCC3)CC2)cc1
InChIInChI=1S/C28H31N7O4/c1-37-21-8-6-19(7-9-21)33-10-12-34(13-11-33)26(27-30-31-32-35(27)20-4-2-3-5-20)22-14-18-15-24-25(39-17-38-24)16-23(18)29-28(22)36/h6-9,14-16,20,26H,2-5,10-13,17H2,1H3,(H,29,36)
InChIKeyQKQSBDUGOJIENT-UHFFFAOYSA-N
XLogP3.28
TPSA110.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7-[(1-cyclopentyltetrazol-5-yl)-[4-(4-methoxyphenyl)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-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183702
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-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1147844
3-[(1-cyclopentyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 3175495
7-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 6551326
7-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 6551301
3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1147851
3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 1148171
7-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1161107
7-[(R)-(1-cyclopentyltetrazol-5-yl)-piperidin-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1161088
7-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3187918
7-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-hydroxypiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 6551268

Frequently Asked Questions

What is the IUPAC name of 7-[(1-cyclopentyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The IUPAC name of 7-[(1-cyclopentyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 3183705) is 7-[(1-cyclopentyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.
What is the SMILES notation for 7-[(1-cyclopentyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The canonical SMILES for 7-[(1-cyclopentyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is COc1ccc(N2CCN(C(c3cc4cc5c(cc4[nH]c3=O)OCO5)c3nnnn3C3CCCC3)CC2)cc1.
What is the InChIKey of 7-[(1-cyclopentyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is QKQSBDUGOJIENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O4/c1-37-21-8-6-19(7-9-21)33-10-12-34(13-11-33)26(27-30-31-32-35(27)20-4-2-3-5-20)22-14-18-15-24-25(39-17-38-24)16-23(18)29-28(22)36/h6-9,14-16,20,26H,2-5,10-13,17H2,1H3,(H,29,36).
What are the key properties of 7-[(1-cyclopentyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
7-[(1-cyclopentyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 529.60 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-cyclopentyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 3183705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).