3-[(1-cyclohexyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one

C28H32N6O — CID 3176727

IUPAC3-[(1-cyclohexyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc2cc(C(c3nnnn3C3CCCCC3)N3CCCc4ccccc43)c(=O)[nH]c2cc1C
InChIInChI=1S/C28H32N6O/c1-18-15-21-17-23(28(35)29-24(21)16-19(18)2)26(33-14-8-10-20-9-6-7-13-25(20)33)27-30-31-32-34(27)22-11-4-3-5-12-22/h6-7,9,13,15-17,22,26H,3-5,8,10-12,14H2,1-2H3,(H,29,35)
InChIKeyQPVOCGUVNQQDJI-UHFFFAOYSA-N
MW468.61 g/mol
LogP5.18
Rot. Bonds4

About 3-[(1-cyclohexyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one

3-[(1-cyclohexyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one (PubChem CID 3176727) has the molecular formula C28H32N6O and a molecular weight of 468.61 g/mol. Its IUPAC name is 3-[(1-cyclohexyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1-cyclohexyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
PubChem CID3176727
Molecular FormulaC28H32N6O
Molecular Weight468.61 g/mol
Exact Mass468.26
IUPAC Name3-[(1-cyclohexyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc2cc(C(c3nnnn3C3CCCCC3)N3CCCc4ccccc43)c(=O)[nH]c2cc1C
InChIInChI=1S/C28H32N6O/c1-18-15-21-17-23(28(35)29-24(21)16-19(18)2)26(33-14-8-10-20-9-6-7-13-25(20)33)27-30-31-32-34(27)22-11-4-3-5-12-22/h6-7,9,13,15-17,22,26H,3-5,8,10-12,14H2,1-2H3,(H,29,35)
InChIKeyQPVOCGUVNQQDJI-UHFFFAOYSA-N
XLogP5.18
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.61
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(1-cyclohexyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(1-cyclopentyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 3183572
3-[(R)-(1-cyclopentyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 1146827
3-[(S)-(1-cyclopentyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 6550911
3-[(R)-(1-cyclohexyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 1147535
3-[(1-cyclohexyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 3175229
3-[(1-cyclohexyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one
CID 3175447
3-[(S)-(1-cyclopentyltetrazol-5-yl)-piperidin-1-ylmethyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1148524
3-[(R)-3,4-dihydro-2H-quinolin-1-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1148805
3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1148612
3-[(1-tert-butyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3150308
3-[(R)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1148619
3-[(R)-2,3-dihydroindol-1-yl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1455888

Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclohexyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(1-cyclohexyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one (CID 3176727) is 3-[(1-cyclohexyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1-cyclohexyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(1-cyclohexyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one is Cc1cc2cc(C(c3nnnn3C3CCCCC3)N3CCCc4ccccc43)c(=O)[nH]c2cc1C.
What is the InChIKey of 3-[(1-cyclohexyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one?
The InChIKey is QPVOCGUVNQQDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O/c1-18-15-21-17-23(28(35)29-24(21)16-19(18)2)26(33-14-8-10-20-9-6-7-13-25(20)33)27-30-31-32-34(27)22-11-4-3-5-12-22/h6-7,9,13,15-17,22,26H,3-5,8,10-12,14H2,1-2H3,(H,29,35).
What are the key properties of 3-[(1-cyclohexyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one?
3-[(1-cyclohexyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one has a molecular weight of 468.61 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-cyclohexyltetrazol-5-yl)-(3,4-dihydro-2H-quinolin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3176727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).