3-[[cyclohexyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-7-methyl-1H-quinolin-2-one

C27H40N6O — CID 3203476

IUPAC3-[[cyclohexyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCCCC(c1nnnn1C(C)(C)CC)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1
InChIInChI=1S/C27H40N6O/c1-6-11-24(25-29-30-31-33(25)27(4,5)7-2)32(22-12-9-8-10-13-22)18-21-17-20-15-14-19(3)16-23(20)28-26(21)34/h14-17,22,24H,6-13,18H2,1-5H3,(H,28,34)
InChIKeyMBZKZYQSIUGTKQ-UHFFFAOYSA-N
MW464.66 g/mol
LogP5.64
Rot. Bonds9

About 3-[[cyclohexyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-7-methyl-1H-quinolin-2-one

3-[[cyclohexyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 3203476) has the molecular formula C27H40N6O and a molecular weight of 464.66 g/mol. Its IUPAC name is 3-[[cyclohexyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[cyclohexyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-7-methyl-1H-quinolin-2-one
PubChem CID3203476
Molecular FormulaC27H40N6O
Molecular Weight464.66 g/mol
Exact Mass464.33
IUPAC Name3-[[cyclohexyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCCCC(c1nnnn1C(C)(C)CC)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1
InChIInChI=1S/C27H40N6O/c1-6-11-24(25-29-30-31-33(25)27(4,5)7-2)32(22-12-9-8-10-13-22)18-21-17-20-15-14-19(3)16-23(20)28-26(21)34/h14-17,22,24H,6-13,18H2,1-5H3,(H,28,34)
InChIKeyMBZKZYQSIUGTKQ-UHFFFAOYSA-N
XLogP5.64
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.66
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

7-[[cyclopentyl-[(1S)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1437908
ethyl 2-[5-[1-[cyclohexyl-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]butyl]tetrazol-1-yl]acetate
CID 3203496
3-[[cyclohexyl-[1-(1-cyclohexyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199272
3-[[cyclohexyl-[1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199263
3-[[cyclopentyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3199845
3-[[cyclopentyl-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 7382687
3-[[cyclohexyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 51668192
3-[[cyclohexyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3204150
3-[[cyclopentyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3203216
6-methyl-3-[[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl-[(4-methylphenyl)methyl]amino]methyl]-1H-quinolin-2-one
CID 3204505
3-[[cyclopentyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199282
3-[[benzyl-[(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1437063

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclohexyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[cyclohexyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-7-methyl-1H-quinolin-2-one (CID 3203476) is 3-[[cyclohexyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[cyclohexyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[cyclohexyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-7-methyl-1H-quinolin-2-one is CCCC(c1nnnn1C(C)(C)CC)N(Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCCC1.
What is the InChIKey of 3-[[cyclohexyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is MBZKZYQSIUGTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O/c1-6-11-24(25-29-30-31-33(25)27(4,5)7-2)32(22-12-9-8-10-13-22)18-21-17-20-15-14-19(3)16-23(20)28-26(21)34/h14-17,22,24H,6-13,18H2,1-5H3,(H,28,34).
What are the key properties of 3-[[cyclohexyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
3-[[cyclohexyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 464.66 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclohexyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]amino]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3203476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).