3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one

C27H33N7O4 — CID 1373734

IUPAC3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
SMILESCOc1cc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc(O)cc4)CC3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C27H33N7O4/c1-27(2,3)34-25(29-30-31-34)24(33-12-10-32(11-13-33)18-6-8-19(35)9-7-18)20-14-17-15-22(37-4)23(38-5)16-21(17)28-26(20)36/h6-9,14-16,24,35H,10-13H2,1-5H3,(H,28,36)/t24-/m0/s1
InChIKeyTYLDQMYKTREVKH-DEOSSOPVSA-N
MW519.61 g/mol
LogP2.90
Rot. Bonds6

About 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one

3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one (PubChem CID 1373734) has the molecular formula C27H33N7O4 and a molecular weight of 519.61 g/mol. Its IUPAC name is 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
PubChem CID1373734
Molecular FormulaC27H33N7O4
Molecular Weight519.61 g/mol
Exact Mass519.26
IUPAC Name3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
SMILESCOc1cc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc(O)cc4)CC3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C27H33N7O4/c1-27(2,3)34-25(29-30-31-34)24(33-12-10-32(11-13-33)18-6-8-19(35)9-7-18)20-14-17-15-22(37-4)23(38-5)16-21(17)28-26(20)36/h6-9,14-16,24,35H,10-13H2,1-5H3,(H,28,36)/t24-/m0/s1
InChIKeyTYLDQMYKTREVKH-DEOSSOPVSA-N
XLogP2.90
TPSA121.63 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1373758
3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 3187836
3-[(1-tert-butyltetrazol-5-yl)-morpholin-4-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 3187862
3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1160470
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
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1074515
3-[(S)-[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1160712
3-[(R)-(1-tert-butyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 1074286
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
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-phenylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one
CID 3150422

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one (CID 1373734) is 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one is COc1cc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4ccc(O)cc4)CC3)c(=O)[nH]c2cc1OC.
What is the InChIKey of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The InChIKey is TYLDQMYKTREVKH-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H33N7O4/c1-27(2,3)34-25(29-30-31-34)24(33-12-10-32(11-13-33)18-6-8-19(35)9-7-18)20-14-17-15-22(37-4)23(38-5)16-21(17)28-26(20)36/h6-9,14-16,24,35H,10-13H2,1-5H3,(H,28,36)/t24-/m0/s1.
What are the key properties of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one has a molecular weight of 519.61 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one is sourced from PubChem (CID 1373734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).