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

C27H30ClN7O3 — CID 3150469

IUPAC7-[(1-tert-butyltetrazol-5-yl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCc1ccc(Cl)cc1N1CCN(C(c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C(C)(C)C)CC1
InChIInChI=1S/C27H30ClN7O3/c1-16-5-6-18(28)13-21(16)33-7-9-34(10-8-33)24(25-30-31-32-35(25)27(2,3)4)19-11-17-12-22-23(38-15-37-22)14-20(17)29-26(19)36/h5-6,11-14,24H,7-10,15H2,1-4H3,(H,29,36)
InChIKeyVELNMXIUGUQHHQ-UHFFFAOYSA-N
MW536.04 g/mol
LogP3.87
Rot. Bonds4

About 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

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 (PubChem CID 3150469) has the molecular formula C27H30ClN7O3 and a molecular weight of 536.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(1-tert-butyltetrazol-5-yl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
PubChem CID3150469
Molecular FormulaC27H30ClN7O3
Molecular Weight536.04 g/mol
Exact Mass535.21
IUPAC Name7-[(1-tert-butyltetrazol-5-yl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
SMILESCc1ccc(Cl)cc1N1CCN(C(c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C(C)(C)C)CC1
InChIInChI=1S/C27H30ClN7O3/c1-16-5-6-18(28)13-21(16)33-7-9-34(10-8-33)24(25-30-31-32-35(25)27(2,3)4)19-11-17-12-22-23(38-15-37-22)14-20(17)29-26(19)36/h5-6,11-14,24H,7-10,15H2,1-4H3,(H,29,36)
InChIKeyVELNMXIUGUQHHQ-UHFFFAOYSA-N
XLogP3.87
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.04
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[(1-tert-butyltetrazol-5-yl)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 3149927
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1074444
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-[(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3187920
7-[(R)-(4-benzylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 6555714
7-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1161013
7-[(S)-(1-tert-butyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1373784
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-[(1-tert-butyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3187602
7-[(1-benzyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183603
3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 28606762
3-[(R)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 28606758

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(Cl)cc1N1CCN(C(c2cc3cc4c(cc3[nH]c2=O)OCO4)c2nnnn2C(C)(C)C)CC1.
What is the InChIKey of 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?
The InChIKey is VELNMXIUGUQHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN7O3/c1-16-5-6-18(28)13-21(16)33-7-9-34(10-8-33)24(25-30-31-32-35(25)27(2,3)4)19-11-17-12-22-23(38-15-37-22)14-20(17)29-26(19)36/h5-6,11-14,24H,7-10,15H2,1-4H3,(H,29,36).
What are the key properties of 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?
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 has a molecular weight of 536.04 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3150469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).