3-[[cyclohexyl-[1-(1-cyclohexyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one

C27H38N6O — CID 3199272

IUPAC3-[[cyclohexyl-[1-(1-cyclohexyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1C1CCCCC1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1
InChIInChI=1S/C27H38N6O/c1-3-25(26-29-30-31-33(26)23-12-8-5-9-13-23)32(22-10-6-4-7-11-22)18-21-17-20-15-14-19(2)16-24(20)28-27(21)34/h14-17,22-23,25H,3-13,18H2,1-2H3,(H,28,34)
InChIKeyYANHFWHGEKOUJV-UHFFFAOYSA-N
MW462.64 g/mol
LogP5.61
Rot. Bonds7

About 3-[[cyclohexyl-[1-(1-cyclohexyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one

3-[[cyclohexyl-[1-(1-cyclohexyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 3199272) has the molecular formula C27H38N6O and a molecular weight of 462.64 g/mol. Its IUPAC name is 3-[[cyclohexyl-[1-(1-cyclohexyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[cyclohexyl-[1-(1-cyclohexyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
PubChem CID3199272
Molecular FormulaC27H38N6O
Molecular Weight462.64 g/mol
Exact Mass462.31
IUPAC Name3-[[cyclohexyl-[1-(1-cyclohexyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1C1CCCCC1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1
InChIInChI=1S/C27H38N6O/c1-3-25(26-29-30-31-33(26)23-12-8-5-9-13-23)32(22-10-6-4-7-11-22)18-21-17-20-15-14-19(2)16-24(20)28-27(21)34/h14-17,22-23,25H,3-13,18H2,1-2H3,(H,28,34)
InChIKeyYANHFWHGEKOUJV-UHFFFAOYSA-N
XLogP5.61
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[cyclohexyl-[1-(1-cyclohexyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[cyclohexyl-[1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199263
3-[[cyclopentyl-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 7382687
3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1464527
3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-(oxolan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199260
3-[[cyclopentyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199282
3-[[cyclopentyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199337
3-[[cyclohexyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3203476
7-[[cyclohexyl-[(1R)-1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1437914
3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3199212
3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-cyclopentylamino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3203460
8-[[cyclopentyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1437155
3-[[1-(1-benzyltetrazol-5-yl)propyl-cyclohexylamino]methyl]-6-methyl-1H-quinolin-2-one
CID 3204694

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclohexyl-[1-(1-cyclohexyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[cyclohexyl-[1-(1-cyclohexyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one (CID 3199272) is 3-[[cyclohexyl-[1-(1-cyclohexyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[cyclohexyl-[1-(1-cyclohexyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[cyclohexyl-[1-(1-cyclohexyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one is CCC(c1nnnn1C1CCCCC1)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1.
What is the InChIKey of 3-[[cyclohexyl-[1-(1-cyclohexyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is YANHFWHGEKOUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O/c1-3-25(26-29-30-31-33(26)23-12-8-5-9-13-23)32(22-10-6-4-7-11-22)18-21-17-20-15-14-19(2)16-24(20)28-27(21)34/h14-17,22-23,25H,3-13,18H2,1-2H3,(H,28,34).
What are the key properties of 3-[[cyclohexyl-[1-(1-cyclohexyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
3-[[cyclohexyl-[1-(1-cyclohexyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 462.64 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclohexyl-[1-(1-cyclohexyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3199272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).