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

C27H32N6O2 — CID 1158813

IUPAC3-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-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)CC2)cc1
InChIInChI=1S/C27H32N6O2/c1-17-9-11-32(12-10-17)25(23-15-21-14-18(2)13-19(3)24(21)28-27(23)34)26-29-30-31-33(26)16-20-5-7-22(35-4)8-6-20/h5-8,13-15,17,25H,9-12,16H2,1-4H3,(H,28,34)/t25-/m1/s1
InChIKeyBCYUVSMMGAJLIE-RUZDIDTESA-N
MW472.59 g/mol
LogP4.01
Rot. Bonds6

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

3-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 1158813) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 3-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
PubChem CID1158813
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC Name3-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-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)CC2)cc1
InChIInChI=1S/C27H32N6O2/c1-17-9-11-32(12-10-17)25(23-15-21-14-18(2)13-19(3)24(21)28-27(23)34)26-29-30-31-33(26)16-20-5-7-22(35-4)8-6-20/h5-8,13-15,17,25H,9-12,16H2,1-4H3,(H,28,34)/t25-/m1/s1
InChIKeyBCYUVSMMGAJLIE-RUZDIDTESA-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

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Related Compounds

3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1158819
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-[(R)-(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1145614
3-[(R)-(4-benzylpiperazin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1145628
8-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1161363
3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-morpholin-4-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 649406
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-benzyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1145616
3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1158184
3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1159182
3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 3182480

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 1158813) is 3-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-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)CC2)cc1.
What is the InChIKey of 3-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one?
The InChIKey is BCYUVSMMGAJLIE-RUZDIDTESA-N. The full InChI is InChI=1S/C27H32N6O2/c1-17-9-11-32(12-10-17)25(23-15-21-14-18(2)13-19(3)24(21)28-27(23)34)26-29-30-31-33(26)16-20-5-7-22(35-4)8-6-20/h5-8,13-15,17,25H,9-12,16H2,1-4H3,(H,28,34)/t25-/m1/s1.
What are the key properties of 3-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one?
3-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-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-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1158813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).