5-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one

C30H39N5O4 — CID 155235096

IUPAC5-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one
SMILESCc1cc(-c2ccc3nc(N4CCO[C@H](CO)C4)nc(N4CCOC[C@@H]4C4CCCCC4)c3c2)cn(C)c1=O
InChIInChI=1S/C30H39N5O4/c1-20-14-23(16-33(2)29(20)37)22-8-9-26-25(15-22)28(32-30(31-26)34-10-13-39-24(17-34)18-36)35-11-12-38-19-27(35)21-6-4-3-5-7-21/h8-9,14-16,21,24,27,36H,3-7,10-13,17-19H2,1-2H3/t24-,27+/m0/s1
InChIKeyBGDBHFIXCPMDNX-RPLLCQBOSA-N
MW533.67 g/mol
LogP3.29
Rot. Bonds5

About 5-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one

5-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one (PubChem CID 155235096) has the molecular formula C30H39N5O4 and a molecular weight of 533.67 g/mol. Its IUPAC name is 5-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one
PubChem CID155235096
Molecular FormulaC30H39N5O4
Molecular Weight533.67 g/mol
Exact Mass533.30
IUPAC Name5-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one
SMILESCc1cc(-c2ccc3nc(N4CCO[C@H](CO)C4)nc(N4CCOC[C@@H]4C4CCCCC4)c3c2)cn(C)c1=O
InChIInChI=1S/C30H39N5O4/c1-20-14-23(16-33(2)29(20)37)22-8-9-26-25(15-22)28(32-30(31-26)34-10-13-39-24(17-34)18-36)35-11-12-38-19-27(35)21-6-4-3-5-7-21/h8-9,14-16,21,24,27,36H,3-7,10-13,17-19H2,1-2H3/t24-,27+/m0/s1
InChIKeyBGDBHFIXCPMDNX-RPLLCQBOSA-N
XLogP3.29
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one with MolForge

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Related Compounds

[(2S)-4-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-6-(6-methyl-7-methylidene-1H-pyrrolo[2,3-c]pyridin-4-yl)quinazolin-2-yl]morpholin-2-yl]methanol
CID 167559526
5-[2-[(E)-1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-(3-cyclopropylmorpholin-4-yl)quinazolin-6-yl]-1,3-dimethylpyridin-2-one;ethane;N-methylacetamide
CID 155714973
5-[4-[(3S)-3-cyclopropylmorpholin-4-yl]-2-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one
CID 162645225
5-[2-[(E)-1-amino-3-(2,2-dimethylpropylimino)prop-1-en-2-yl]-4-[3-(4-fluorophenyl)morpholin-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one
CID 155714985
ethane;5-[4-[3-(4-fluorophenyl)morpholin-4-yl]-2-[(1E)-1-[(2-hydroxy-2-methylpropyl)-methylamino]buta-1,3-dien-2-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one
CID 155714997
1,3-dimethyl-5-[2-(oxolan-3-yl)-3-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]pyridin-2-one
CID 126582821
[4-[8-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]-7H-purin-2-yl]morpholin-2-yl]methanol
CID 71523222
5-[2-chloro-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-6-yl]-1-methylpyridin-2-one
CID 135361130
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methylsulfonylpiperazin-1-yl)quinazolin-4-yl]-3-phenylmorpholine
CID 129165873
5-[2-cyclohexyl-3-(2-methoxypropyl)benzimidazol-5-yl]-1,3-dimethylpyridin-2-one
CID 157220948
[(2S)-4-(6-fluoro-2,3-dimethylquinolin-4-yl)morpholin-2-yl]methanol
CID 97309123
[4-(6-fluoro-2,3-dimethylquinolin-4-yl)morpholin-2-yl]methanol
CID 75485085

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one (CID 155235096) is 5-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one is Cc1cc(-c2ccc3nc(N4CCO[C@H](CO)C4)nc(N4CCOC[C@@H]4C4CCCCC4)c3c2)cn(C)c1=O.
What is the InChIKey of 5-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one?
The InChIKey is BGDBHFIXCPMDNX-RPLLCQBOSA-N. The full InChI is InChI=1S/C30H39N5O4/c1-20-14-23(16-33(2)29(20)37)22-8-9-26-25(15-22)28(32-30(31-26)34-10-13-39-24(17-34)18-36)35-11-12-38-19-27(35)21-6-4-3-5-7-21/h8-9,14-16,21,24,27,36H,3-7,10-13,17-19H2,1-2H3/t24-,27+/m0/s1.
What are the key properties of 5-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one?
5-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one has a molecular weight of 533.67 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3S)-3-cyclohexylmorpholin-4-yl]-2-[(2S)-2-(hydroxymethyl)morpholin-4-yl]quinazolin-6-yl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 155235096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).