3-[[cyclohexyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one

C27H38N6O2 — CID 51668192

IUPAC3-[[cyclohexyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCCC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1
InChIInChI=1S/C27H38N6O2/c1-3-8-25(26-29-30-31-33(26)18-23-11-7-14-35-23)32(22-9-5-4-6-10-22)17-21-16-20-15-19(2)12-13-24(20)28-27(21)34/h12-13,15-16,22-23,25H,3-11,14,17-18H2,1-2H3,(H,28,34)/t23-,25+/m1/s1
InChIKeyAOMGFNKEJMBVMM-NOZRDPDXSA-N
MW478.64 g/mol
LogP4.68
Rot. Bonds9

About 3-[[cyclohexyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one

3-[[cyclohexyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 51668192) has the molecular formula C27H38N6O2 and a molecular weight of 478.64 g/mol. Its IUPAC name is 3-[[cyclohexyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[cyclohexyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one
PubChem CID51668192
Molecular FormulaC27H38N6O2
Molecular Weight478.64 g/mol
Exact Mass478.31
IUPAC Name3-[[cyclohexyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCCC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1
InChIInChI=1S/C27H38N6O2/c1-3-8-25(26-29-30-31-33(26)18-23-11-7-14-35-23)32(22-9-5-4-6-10-22)17-21-16-20-15-19(2)12-13-24(20)28-27(21)34/h12-13,15-16,22-23,25H,3-11,14,17-18H2,1-2H3,(H,28,34)/t23-,25+/m1/s1
InChIKeyAOMGFNKEJMBVMM-NOZRDPDXSA-N
XLogP4.68
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[cyclohexyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[cyclohexyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 51668308
3-[[cyclopentyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 51668136
3-[[cyclopentyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199282
3-[[cyclohexyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3204148
3-[[cyclohexyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3204150
3-[[cyclopentyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3204139
6-methyl-3-[[[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 51667947
3-[[cyclohexyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-8-methyl-1H-quinolin-2-one
CID 3204674
3-[[cyclopentyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1170629
3-[[1,3-benzodioxol-5-ylmethyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200976
3-[[1-(1-benzyltetrazol-5-yl)propyl-cyclohexylamino]methyl]-6-methyl-1H-quinolin-2-one
CID 3204694
6-ethyl-3-[[(4-methoxyphenyl)methyl-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-1H-quinolin-2-one
CID 51668108

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclohexyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[cyclohexyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one (CID 51668192) is 3-[[cyclohexyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[cyclohexyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[cyclohexyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one is CCC[C@@H](c1nnnn1C[C@H]1CCCO1)N(Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCCC1.
What is the InChIKey of 3-[[cyclohexyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is AOMGFNKEJMBVMM-NOZRDPDXSA-N. The full InChI is InChI=1S/C27H38N6O2/c1-3-8-25(26-29-30-31-33(26)18-23-11-7-14-35-23)32(22-9-5-4-6-10-22)17-21-16-20-15-19(2)12-13-24(20)28-27(21)34/h12-13,15-16,22-23,25H,3-11,14,17-18H2,1-2H3,(H,28,34)/t23-,25+/m1/s1.
What are the key properties of 3-[[cyclohexyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
3-[[cyclohexyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 478.64 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclohexyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]amino]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 51668192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).