(2R)-2-(4-aminocyclohexyl)-7-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide

C24H30ClN3O4 — CID 126481950

IUPAC(2R)-2-(4-aminocyclohexyl)-7-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(Cl)c3c(c2C)O[C@@](C)(C2CCC(N)CC2)O3)c(=O)[nH]1
InChIInChI=1S/C24H30ClN3O4/c1-12-9-13(2)28-23(30)18(12)11-27-22(29)17-10-19(25)21-20(14(17)3)31-24(4,32-21)15-5-7-16(26)8-6-15/h9-10,15-16H,5-8,11,26H2,1-4H3,(H,27,29)(H,28,30)/t15?,16?,24-/m1/s1
InChIKeyJEQMGABLXDUTBW-KQPQDQJMSA-N
MW459.97 g/mol
LogP3.89
Rot. Bonds4

About (2R)-2-(4-aminocyclohexyl)-7-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide

(2R)-2-(4-aminocyclohexyl)-7-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide (PubChem CID 126481950) has the molecular formula C24H30ClN3O4 and a molecular weight of 459.97 g/mol. Its IUPAC name is (2R)-2-(4-aminocyclohexyl)-7-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name(2R)-2-(4-aminocyclohexyl)-7-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
PubChem CID126481950
Molecular FormulaC24H30ClN3O4
Molecular Weight459.97 g/mol
Exact Mass459.19
IUPAC Name(2R)-2-(4-aminocyclohexyl)-7-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(Cl)c3c(c2C)O[C@@](C)(C2CCC(N)CC2)O3)c(=O)[nH]1
InChIInChI=1S/C24H30ClN3O4/c1-12-9-13(2)28-23(30)18(12)11-27-22(29)17-10-19(25)21-20(14(17)3)31-24(4,32-21)15-5-7-16(26)8-6-15/h9-10,15-16H,5-8,11,26H2,1-4H3,(H,27,29)(H,28,30)/t15?,16?,24-/m1/s1
InChIKeyJEQMGABLXDUTBW-KQPQDQJMSA-N
XLogP3.89
TPSA106.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.97
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-(4-aminocyclohexyl)-7-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

DS-3201b
CID 126481870
(R)-7-Chloro-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-2-((1R,4R)-4-(dimethylamino)cyclohexyl)-2,4-dimethylbenzo[D][1,3]dioxole-5-carboxamide
CID 91886033
7-chloro-N-[(4-chloro-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-[4-(3-cyclopropyloxyazetidin-1-yl)cyclohexyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide
CID 146193011
(2R)-7-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-N-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 146200909
(2R)-9-chloro-2-[4-(dimethylamino)cyclohexyl]-2,4-dimethyl-6-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
CID 153367388
Tulmimetostat
CID 155590998
US11274095, Example 1
CID 164515115
US11274095, Example 6-Enantiomer-1
CID 164515120
US11274095, Example 7-Enantiomer-1
CID 164515121
US11274095, Example 11-isomer-1
CID 164515125
US11274095, Example 12
CID 164515126
US11274095, Example 13
CID 164515127

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-aminocyclohexyl)-7-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of (2R)-2-(4-aminocyclohexyl)-7-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide (CID 126481950) is (2R)-2-(4-aminocyclohexyl)-7-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for (2R)-2-(4-aminocyclohexyl)-7-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for (2R)-2-(4-aminocyclohexyl)-7-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide is Cc1cc(C)c(CNC(=O)c2cc(Cl)c3c(c2C)O[C@@](C)(C2CCC(N)CC2)O3)c(=O)[nH]1.
What is the InChIKey of (2R)-2-(4-aminocyclohexyl)-7-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is JEQMGABLXDUTBW-KQPQDQJMSA-N. The full InChI is InChI=1S/C24H30ClN3O4/c1-12-9-13(2)28-23(30)18(12)11-27-22(29)17-10-19(25)21-20(14(17)3)31-24(4,32-21)15-5-7-16(26)8-6-15/h9-10,15-16H,5-8,11,26H2,1-4H3,(H,27,29)(H,28,30)/t15?,16?,24-/m1/s1.
What are the key properties of (2R)-2-(4-aminocyclohexyl)-7-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide?
(2R)-2-(4-aminocyclohexyl)-7-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 459.97 g/mol, XLogP of 3.89, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-aminocyclohexyl)-7-chloro-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 126481950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).