3-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-7-methyl-1H-quinolin-2-one

C26H30N6O2 — CID 25454100

IUPAC3-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-7-methyl-1H-quinolin-2-one
SMILESCOc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(C)cc3[nH]c2=O)N2CCC[C@@H](C)C2)cc1
InChIInChI=1S/C26H30N6O2/c1-17-6-9-20-14-22(26(33)27-23(20)13-17)24(31-12-4-5-18(2)15-31)25-28-29-30-32(25)16-19-7-10-21(34-3)11-8-19/h6-11,13-14,18,24H,4-5,12,15-16H2,1-3H3,(H,27,33)/t18-,24-/m1/s1
InChIKeyAHFDJYBTLHQISK-HOYKHHGWSA-N
MW458.57 g/mol
LogP3.70
Rot. Bonds6

About 3-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-7-methyl-1H-quinolin-2-one

3-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 25454100) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 3-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-7-methyl-1H-quinolin-2-one
PubChem CID25454100
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name3-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-7-methyl-1H-quinolin-2-one
SMILESCOc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(C)cc3[nH]c2=O)N2CCC[C@@H](C)C2)cc1
InChIInChI=1S/C26H30N6O2/c1-17-6-9-20-14-22(26(33)27-23(20)13-17)24(31-12-4-5-18(2)15-31)25-28-29-30-32(25)16-19-7-10-21(34-3)11-8-19/h6-11,13-14,18,24H,4-5,12,15-16H2,1-3H3,(H,27,33)/t18-,24-/m1/s1
InChIKeyAHFDJYBTLHQISK-HOYKHHGWSA-N
XLogP3.70
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-7-methyl-1H-quinolin-2-one
CID 3182662
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-methoxyphenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1158819
3-[azepan-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 3455259
7-methoxy-3-[(R)-[(3R)-3-methylpiperidin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 25303365
3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3183143
3-[(S)-(1-benzyltetrazol-5-yl)-[(3S)-3-methylpiperidin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 40603598
6-ethyl-3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one
CID 3182585
3-[[4-(2-fluorophenyl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 3182677
6-methoxy-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one
CID 1159666
6-methoxy-3-[(3-methylpiperidin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 3195802
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

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-7-methyl-1H-quinolin-2-one (CID 25454100) is 3-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-7-methyl-1H-quinolin-2-one is COc1ccc(Cn2nnnc2[C@@H](c2cc3ccc(C)cc3[nH]c2=O)N2CCC[C@@H](C)C2)cc1.
What is the InChIKey of 3-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is AHFDJYBTLHQISK-HOYKHHGWSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-17-6-9-20-14-22(26(33)27-23(20)13-17)24(31-12-4-5-18(2)15-31)25-28-29-30-32(25)16-19-7-10-21(34-3)11-8-19/h6-11,13-14,18,24H,4-5,12,15-16H2,1-3H3,(H,27,33)/t18-,24-/m1/s1.
What are the key properties of 3-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-7-methyl-1H-quinolin-2-one?
3-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 458.57 g/mol, XLogP of 3.70, 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]-[(3R)-3-methylpiperidin-1-yl]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 25454100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).