3-[(R)-(1-cyclohexyltetrazol-5-yl)-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one

C28H32N6O — CID 51420424

IUPAC3-[(R)-(1-cyclohexyltetrazol-5-yl)-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2cc([C@H](c3nnnn3C3CCCCC3)N3c4ccccc4C[C@@H]3C)c(=O)[nH]c2c1
InChIInChI=1S/C28H32N6O/c1-17-13-18(2)22-16-23(28(35)29-24(22)14-17)26(33-19(3)15-20-9-7-8-12-25(20)33)27-30-31-32-34(27)21-10-5-4-6-11-21/h7-9,12-14,16,19,21,26H,4-6,10-11,15H2,1-3H3,(H,29,35)/t19-,26+/m0/s1
InChIKeySIYPEUUINDWSSW-AFMDSPMNSA-N
MW468.61 g/mol
LogP5.18
Rot. Bonds4

About 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one

3-[(R)-(1-cyclohexyltetrazol-5-yl)-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 51420424) has the molecular formula C28H32N6O and a molecular weight of 468.61 g/mol. Its IUPAC name is 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(R)-(1-cyclohexyltetrazol-5-yl)-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
PubChem CID51420424
Molecular FormulaC28H32N6O
Molecular Weight468.61 g/mol
Exact Mass468.26
IUPAC Name3-[(R)-(1-cyclohexyltetrazol-5-yl)-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2cc([C@H](c3nnnn3C3CCCCC3)N3c4ccccc4C[C@@H]3C)c(=O)[nH]c2c1
InChIInChI=1S/C28H32N6O/c1-17-13-18(2)22-16-23(28(35)29-24(22)14-17)26(33-19(3)15-20-9-7-8-12-25(20)33)27-30-31-32-34(27)21-10-5-4-6-11-21/h7-9,12-14,16,19,21,26H,4-6,10-11,15H2,1-3H3,(H,29,35)/t19-,26+/m0/s1
InChIKeySIYPEUUINDWSSW-AFMDSPMNSA-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-[(R)-(1-cyclohexyltetrazol-5-yl)-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(1-cyclohexyltetrazol-5-yl)-(2-methyl-2,3-dihydroindol-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3189533
3-[(R)-(1-cyclohexyltetrazol-5-yl)-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 100860327
3-[(1-cyclohexyltetrazol-5-yl)-(2-methyl-2,3-dihydroindol-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 3175156
3-[(1-cyclopentyltetrazol-5-yl)-(2-methyl-2,3-dihydroindol-1-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3176792
3-[(1-cyclohexyltetrazol-5-yl)-(2-methyl-2,3-dihydroindol-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3175296
3-[(S)-(1-cyclopentyltetrazol-5-yl)-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 40614138
3-[(1-cyclohexyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3183053
3-[(R)-(1-cyclopentyltetrazol-5-yl)-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1375332
3-[(S)-(1-cyclopentyltetrazol-5-yl)-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 40586957
3-[(1-cyclohexyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3176885
3-[(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3183072
3-[(S)-(1-cyclopentyltetrazol-5-yl)-morpholin-4-ylmethyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1149118

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 51420424) is 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one is Cc1cc(C)c2cc([C@H](c3nnnn3C3CCCCC3)N3c4ccccc4C[C@@H]3C)c(=O)[nH]c2c1.
What is the InChIKey of 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The InChIKey is SIYPEUUINDWSSW-AFMDSPMNSA-N. The full InChI is InChI=1S/C28H32N6O/c1-17-13-18(2)22-16-23(28(35)29-24(22)14-17)26(33-19(3)15-20-9-7-8-12-25(20)33)27-30-31-32-34(27)21-10-5-4-6-11-21/h7-9,12-14,16,19,21,26H,4-6,10-11,15H2,1-3H3,(H,29,35)/t19-,26+/m0/s1.
What are the key properties of 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?
3-[(R)-(1-cyclohexyltetrazol-5-yl)-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-5,7-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-[(R)-(1-cyclohexyltetrazol-5-yl)-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 51420424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).