(5R,6S)-5-(4-tert-butylphenyl)-3,6-dimethyl-6-(2-methylindazol-6-yl)-1,3-diazinan-4-one

C24H30N4O — CID 145462207

IUPAC(5R,6S)-5-(4-tert-butylphenyl)-3,6-dimethyl-6-(2-methylindazol-6-yl)-1,3-diazinan-4-one
SMILESCN1CN[C@](C)(c2ccc3cn(C)nc3c2)[C@@H](c2ccc(C(C)(C)C)cc2)C1=O
InChIInChI=1S/C24H30N4O/c1-23(2,3)18-10-7-16(8-11-18)21-22(29)27(5)15-25-24(21,4)19-12-9-17-14-28(6)26-20(17)13-19/h7-14,21,25H,15H2,1-6H3/t21-,24+/m0/s1
InChIKeyJNHXIBOUBOYUDN-XUZZJYLKSA-N
MW390.53 g/mol
LogP3.89
Rot. Bonds2

About (5R,6S)-5-(4-tert-butylphenyl)-3,6-dimethyl-6-(2-methylindazol-6-yl)-1,3-diazinan-4-one

(5R,6S)-5-(4-tert-butylphenyl)-3,6-dimethyl-6-(2-methylindazol-6-yl)-1,3-diazinan-4-one (PubChem CID 145462207) has the molecular formula C24H30N4O and a molecular weight of 390.53 g/mol. Its IUPAC name is (5R,6S)-5-(4-tert-butylphenyl)-3,6-dimethyl-6-(2-methylindazol-6-yl)-1,3-diazinan-4-one.

Molecular Properties

Compound Name(5R,6S)-5-(4-tert-butylphenyl)-3,6-dimethyl-6-(2-methylindazol-6-yl)-1,3-diazinan-4-one
PubChem CID145462207
Molecular FormulaC24H30N4O
Molecular Weight390.53 g/mol
Exact Mass390.24
IUPAC Name(5R,6S)-5-(4-tert-butylphenyl)-3,6-dimethyl-6-(2-methylindazol-6-yl)-1,3-diazinan-4-one
SMILESCN1CN[C@](C)(c2ccc3cn(C)nc3c2)[C@@H](c2ccc(C(C)(C)C)cc2)C1=O
InChIInChI=1S/C24H30N4O/c1-23(2,3)18-10-7-16(8-11-18)21-22(29)27(5)15-25-24(21,4)19-12-9-17-14-28(6)26-20(17)13-19/h7-14,21,25H,15H2,1-6H3/t21-,24+/m0/s1
InChIKeyJNHXIBOUBOYUDN-XUZZJYLKSA-N
XLogP3.89
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5R,6S)-5-(4-tert-butylphenyl)-3,6-dimethyl-6-(2-methylindazol-6-yl)-1,3-diazinan-4-one with MolForge

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Related Compounds

N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-6-phenyl-1-propan-2-ylindazole-4-carboxamide
CID 155547840
N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-6-piperidin-4-yl-1-propan-2-ylindazole-4-carboxamide
CID 155560721
N-(3-carbamoylphenyl)-4-(4-fluoroindazol-1-yl)piperidine-1-carboxamide
CID 89626932
US9783488, Example 103
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(3R)-3-[6-(4-fluoro-1-methylindazol-6-yl)-2-oxopiperidin-3-yl]-3-methylpiperidin-2-one
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Alteminostat
CID 58074180
1-[[2-Fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]spiro[indole-3,4'-piperidine]-2-one
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1-cyclopentyl-6-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]indazole-4-carboxamide
CID 76156852
6-[4-[(dimethylamino)methyl]phenyl]-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-1-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]indazole-4-carboxamide
CID 77465683
N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-propan-2-ylindazole-4-carboxamide
CID 77465726
US9670142, A74 N-methyl-4-(1-methyl-1H-indazol-6-yl)-N-((1R,3S)-3-propionylamino-cyclopentyl)-benzamide
CID 117763611
US10023543, Example 24
CID 118489132

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-(4-tert-butylphenyl)-3,6-dimethyl-6-(2-methylindazol-6-yl)-1,3-diazinan-4-one?
The IUPAC name of (5R,6S)-5-(4-tert-butylphenyl)-3,6-dimethyl-6-(2-methylindazol-6-yl)-1,3-diazinan-4-one (CID 145462207) is (5R,6S)-5-(4-tert-butylphenyl)-3,6-dimethyl-6-(2-methylindazol-6-yl)-1,3-diazinan-4-one.
What is the SMILES notation for (5R,6S)-5-(4-tert-butylphenyl)-3,6-dimethyl-6-(2-methylindazol-6-yl)-1,3-diazinan-4-one?
The canonical SMILES for (5R,6S)-5-(4-tert-butylphenyl)-3,6-dimethyl-6-(2-methylindazol-6-yl)-1,3-diazinan-4-one is CN1CN[C@](C)(c2ccc3cn(C)nc3c2)[C@@H](c2ccc(C(C)(C)C)cc2)C1=O.
What is the InChIKey of (5R,6S)-5-(4-tert-butylphenyl)-3,6-dimethyl-6-(2-methylindazol-6-yl)-1,3-diazinan-4-one?
The InChIKey is JNHXIBOUBOYUDN-XUZZJYLKSA-N. The full InChI is InChI=1S/C24H30N4O/c1-23(2,3)18-10-7-16(8-11-18)21-22(29)27(5)15-25-24(21,4)19-12-9-17-14-28(6)26-20(17)13-19/h7-14,21,25H,15H2,1-6H3/t21-,24+/m0/s1.
What are the key properties of (5R,6S)-5-(4-tert-butylphenyl)-3,6-dimethyl-6-(2-methylindazol-6-yl)-1,3-diazinan-4-one?
(5R,6S)-5-(4-tert-butylphenyl)-3,6-dimethyl-6-(2-methylindazol-6-yl)-1,3-diazinan-4-one has a molecular weight of 390.53 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-(4-tert-butylphenyl)-3,6-dimethyl-6-(2-methylindazol-6-yl)-1,3-diazinan-4-one is sourced from PubChem (CID 145462207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).