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

C27H31N7O4 — CID 3187918

IUPAC7-[(1-tert-butyltetrazol-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)c3nnnn3C(C)(C)C)CC2)cc1
InChIInChI=1S/C27H31N7O4/c1-27(2,3)34-25(29-30-31-34)24(33-11-9-32(10-12-33)18-5-7-19(36-4)8-6-18)20-13-17-14-22-23(38-16-37-22)15-21(17)28-26(20)35/h5-8,13-15,24H,9-12,16H2,1-4H3,(H,28,35)
InChIKeyNLKNIXKGHKYSGJ-UHFFFAOYSA-N
MW517.59 g/mol
LogP2.92
Rot. Bonds5

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

7-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 3187918) has the molecular formula C27H31N7O4 and a molecular weight of 517.59 g/mol. Its IUPAC name is 7-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

Compound Name7-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID3187918
Molecular FormulaC27H31N7O4
Molecular Weight517.59 g/mol
Exact Mass517.24
IUPAC Name7-[(1-tert-butyltetrazol-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)c3nnnn3C(C)(C)C)CC2)cc1
InChIInChI=1S/C27H31N7O4/c1-27(2,3)34-25(29-30-31-34)24(33-11-9-32(10-12-33)18-5-7-19(36-4)8-6-18)20-13-17-14-22-23(38-16-37-22)15-21(17)28-26(20)35/h5-8,13-15,24H,9-12,16H2,1-4H3,(H,28,35)
InChIKeyNLKNIXKGHKYSGJ-UHFFFAOYSA-N
XLogP2.92
TPSA110.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 52.92
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-tert-butyltetrazol-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-[[4-(4-methoxyphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183704
3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1373758
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1074515
7-[(1-cyclopentyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183705
7-[(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183702
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1373734
7-[(1-tert-butyltetrazol-5-yl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3150469
3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1074366
3-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3150237
3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 1074286
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-[(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3187920

Frequently Asked Questions

What is the IUPAC name of 7-[(1-tert-butyltetrazol-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-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 3187918) is 7-[(1-tert-butyltetrazol-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-tert-butyltetrazol-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-tert-butyltetrazol-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)c3nnnn3C(C)(C)C)CC2)cc1.
What is the InChIKey of 7-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
The InChIKey is NLKNIXKGHKYSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O4/c1-27(2,3)34-25(29-30-31-34)24(33-11-9-32(10-12-33)18-5-7-19(36-4)8-6-18)20-13-17-14-22-23(38-16-37-22)15-21(17)28-26(20)35/h5-8,13-15,24H,9-12,16H2,1-4H3,(H,28,35).
What are the key properties of 7-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?
7-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)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 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 3187918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).