3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one

C27H32N6O2 — CID 1158819

IUPAC3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCOc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)N2CCC[C@@H](C)C2)cc1
InChIInChI=1S/C27H32N6O2/c1-17-6-5-11-32(15-17)25(23-14-21-13-18(2)12-19(3)24(21)28-27(23)34)26-29-30-31-33(26)16-20-7-9-22(35-4)10-8-20/h7-10,12-14,17,25H,5-6,11,15-16H2,1-4H3,(H,28,34)/t17-,25+/m1/s1
InChIKeyBTKJFIRKCQIIHR-NSYGIPOTSA-N
MW472.59 g/mol
LogP4.01
Rot. Bonds6

About 3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one

3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 1158819) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
PubChem CID1158819
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC Name3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCOc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)N2CCC[C@@H](C)C2)cc1
InChIInChI=1S/C27H32N6O2/c1-17-6-5-11-32(15-17)25(23-14-21-13-18(2)12-19(3)24(21)28-27(23)34)26-29-30-31-33(26)16-20-7-9-22(35-4)10-8-20/h7-10,12-14,17,25H,5-6,11,15-16H2,1-4H3,(H,28,34)/t17-,25+/m1/s1
InChIKeyBTKJFIRKCQIIHR-NSYGIPOTSA-N
XLogP4.01
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-6,8-dimethyl-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-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1158813
3-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 25454100
7-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183663
3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1158806
3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 3182824
3-[(1-benzyltetrazol-5-yl)-(3-methylpiperidin-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3175304
3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 25454900
6,8-dimethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-1H-quinolin-2-one
CID 1158818
3-[(S)-(1-benzyltetrazol-5-yl)-[(3S)-3-methylpiperidin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 40603598
3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1158184
3-[(R)-azepan-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1158218
3-[(R)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-piperidin-1-ylmethyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1431923

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 1158819) is 3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one is COc1ccc(Cn2nnnc2[C@H](c2cc3cc(C)cc(C)c3[nH]c2=O)N2CCC[C@@H](C)C2)cc1.
What is the InChIKey of 3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The InChIKey is BTKJFIRKCQIIHR-NSYGIPOTSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-17-6-5-11-32(15-17)25(23-14-21-13-18(2)12-19(3)24(21)28-27(23)34)26-29-30-31-33(26)16-20-7-9-22(35-4)10-8-20/h7-10,12-14,17,25H,5-6,11,15-16H2,1-4H3,(H,28,34)/t17-,25+/m1/s1.
What are the key properties of 3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?
3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 472.59 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1158819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).