N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide

C20H27N3O2 — CID 135904863

IUPACN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CCCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C20H27N3O2/c1-13-7-5-10-16(14(13)2)22-19(24)12-6-11-18-21-17-9-4-3-8-15(17)20(25)23-18/h3-4,8-9,13-14,16H,5-7,10-12H2,1-2H3,(H,22,24)(H,21,23,25)/t13-,14-,16+/m1/s1
InChIKeyVPMVGRKXRAXDTJ-FMKPAKJESA-N
MW341.45 g/mol
LogP3.19
Rot. Bonds5

About N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide

N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide (PubChem CID 135904863) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide.

Molecular Properties

Compound NameN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
PubChem CID135904863
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC NameN-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
SMILESC[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CCCc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C20H27N3O2/c1-13-7-5-10-16(14(13)2)22-19(24)12-6-11-18-21-17-9-4-3-8-15(17)20(25)23-18/h3-4,8-9,13-14,16H,5-7,10-12H2,1-2H3,(H,22,24)(H,21,23,25)/t13-,14-,16+/m1/s1
InChIKeyVPMVGRKXRAXDTJ-FMKPAKJESA-N
XLogP3.19
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide with MolForge

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Related Compounds

[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135830018
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135748769
N-cyclohexyl-4-(4-oxo-3H-quinazolin-2-yl)butanamide;1H-pyridin-4-one
CID 144584648
N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135890799
N-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137192277
N-[2-(aminomethyl)cyclopentyl]-3-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]propanamide
CID 137077492
N-(2,6-dimethylphenyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135848488
4-ethyl-1-[4-(4-oxo-3H-quinazolin-2-yl)butanoylamino]cyclohexane-1-carboxylic acid
CID 137133644
N-[(2S)-1-aminopropan-2-yl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137024790
N-(2,3-dihydro-1H-inden-1-yl)-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135886882
N-(2,3-dimethylcyclohexyl)-3-(4-oxoquinazolin-3-yl)propanamide
CID 51280662
N-(2,3-dimethylcyclohexyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 23988000

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
The IUPAC name of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide (CID 135904863) is N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide.
What is the SMILES notation for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
The canonical SMILES for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide is C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CCCc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
The InChIKey is VPMVGRKXRAXDTJ-FMKPAKJESA-N. The full InChI is InChI=1S/C20H27N3O2/c1-13-7-5-10-16(14(13)2)22-19(24)12-6-11-18-21-17-9-4-3-8-15(17)20(25)23-18/h3-4,8-9,13-14,16H,5-7,10-12H2,1-2H3,(H,22,24)(H,21,23,25)/t13-,14-,16+/m1/s1.
What are the key properties of N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide?
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide has a molecular weight of 341.45 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide is sourced from PubChem (CID 135904863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).