(3aS,7aR)-2-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid

C17H25N5O3 — CID 72907773

IUPAC(3aS,7aR)-2-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCc1nc(N(C)C)ncc1C(=O)N1C[C@@H]2CCN(C)C[C@]2(C(=O)O)C1
InChIInChI=1S/C17H25N5O3/c1-11-13(7-18-16(19-11)20(2)3)14(23)22-8-12-5-6-21(4)9-17(12,10-22)15(24)25/h7,12H,5-6,8-10H2,1-4H3,(H,24,25)/t12-,17-/m0/s1
InChIKeyXZXFQDUIDFJWEK-SJCJKPOMSA-N
MW347.42 g/mol
LogP0.33
Rot. Bonds3

About (3aS,7aR)-2-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid

(3aS,7aR)-2-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (PubChem CID 72907773) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is (3aS,7aR)-2-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aR)-2-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
PubChem CID72907773
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Name(3aS,7aR)-2-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
SMILESCc1nc(N(C)C)ncc1C(=O)N1C[C@@H]2CCN(C)C[C@]2(C(=O)O)C1
InChIInChI=1S/C17H25N5O3/c1-11-13(7-18-16(19-11)20(2)3)14(23)22-8-12-5-6-21(4)9-17(12,10-22)15(24)25/h7,12H,5-6,8-10H2,1-4H3,(H,24,25)/t12-,17-/m0/s1
InChIKeyXZXFQDUIDFJWEK-SJCJKPOMSA-N
XLogP0.33
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,7aR)-2-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

azepan-1-yl-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone
CID 20959486
(3aS,7aR)-2-(2-chloro-4,5-difluorobenzoyl)-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 72907958
(3S,4S)-4-cyclopropyl-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]pyrrolidine-3-carboxylic acid
CID 74238233
(3S)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-3-ethylpiperidine-3-carboxylic acid
CID 97126317
(2R)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]azetidine-2-carboxylic acid
CID 97271863
[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone
CID 97192875
(3aS,7aR)-2-[2-(2-amino-4,6-dimethylpyrimidin-5-yl)acetyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 86283093
(3aS,7aR)-5-methyl-2-(1-methyl-6-oxopyridazine-3-carbonyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 72905520
[(3S,4R)-3-amino-4-cyclopropylpyrrolidin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone
CID 133122270
ethyl 4-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperazine-1-carboxylate
CID 72879162
1-[1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl]-2-phenylethanone
CID 70720193
3-[(3R)-1-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]piperidin-3-yl]benzoic acid
CID 97205189

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The IUPAC name of (3aS,7aR)-2-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid (CID 72907773) is (3aS,7aR)-2-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid.
What is the SMILES notation for (3aS,7aR)-2-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The canonical SMILES for (3aS,7aR)-2-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is Cc1nc(N(C)C)ncc1C(=O)N1C[C@@H]2CCN(C)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aR)-2-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
The InChIKey is XZXFQDUIDFJWEK-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-11-13(7-18-16(19-11)20(2)3)14(23)22-8-12-5-6-21(4)9-17(12,10-22)15(24)25/h7,12H,5-6,8-10H2,1-4H3,(H,24,25)/t12-,17-/m0/s1.
What are the key properties of (3aS,7aR)-2-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid?
(3aS,7aR)-2-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid has a molecular weight of 347.42 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-[2-(dimethylamino)-4-methylpyrimidine-5-carbonyl]-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid is sourced from PubChem (CID 72907773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).