3-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-methyl-1H-quinolin-2-one

C28H26N6O — CID 1144935

IUPAC3-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc4C3)cc2c1
InChIInChI=1S/C28H26N6O/c1-19-11-12-25-23(15-19)16-24(28(35)29-25)26(33-14-13-21-9-5-6-10-22(21)18-33)27-30-31-32-34(27)17-20-7-3-2-4-8-20/h2-12,15-16,26H,13-14,17-18H2,1H3,(H,29,35)/t26-/m0/s1
InChIKeyMEYUOOWGEDMSFE-SANMLTNESA-N
MW462.56 g/mol
LogP4.02
Rot. Bonds5

About 3-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-methyl-1H-quinolin-2-one

3-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 1144935) has the molecular formula C28H26N6O and a molecular weight of 462.56 g/mol. Its IUPAC name is 3-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-methyl-1H-quinolin-2-one
PubChem CID1144935
Molecular FormulaC28H26N6O
Molecular Weight462.56 g/mol
Exact Mass462.22
IUPAC Name3-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc4C3)cc2c1
InChIInChI=1S/C28H26N6O/c1-19-11-12-25-23(15-19)16-24(28(35)29-25)26(33-14-13-21-9-5-6-10-22(21)18-33)27-30-31-32-34(27)17-20-7-3-2-4-8-20/h2-12,15-16,26H,13-14,17-18H2,1H3,(H,29,35)/t26-/m0/s1
InChIKeyMEYUOOWGEDMSFE-SANMLTNESA-N
XLogP4.02
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-methyl-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(R)-(4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 1157663
3-[(1-benzyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 3175171
3-[(R)-(1-benzyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 1144913
3-[2,3-dihydroindol-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 3182512
7-[3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183577
3-[(S)-2,3-dihydroindol-1-yl-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 1157669
3-[(1-benzyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 3176482
3-[(S)-3,4-dihydro-1H-isoquinolin-2-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 1158280
3-[(R)-(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 1148327
3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 3182480
3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1157034
3-[(R)-(1-benzyltetrazol-5-yl)-piperidin-1-ylmethyl]-6-ethyl-1H-quinolin-2-one
CID 1148307

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-methyl-1H-quinolin-2-one (CID 1144935) is 3-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccccc3)N3CCc4ccccc4C3)cc2c1.
What is the InChIKey of 3-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is MEYUOOWGEDMSFE-SANMLTNESA-N. The full InChI is InChI=1S/C28H26N6O/c1-19-11-12-25-23(15-19)16-24(28(35)29-25)26(33-14-13-21-9-5-6-10-22(21)18-33)27-30-31-32-34(27)17-20-7-3-2-4-8-20/h2-12,15-16,26H,13-14,17-18H2,1H3,(H,29,35)/t26-/m0/s1.
What are the key properties of 3-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-methyl-1H-quinolin-2-one?
3-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 462.56 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(1-benzyltetrazol-5-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1144935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).