(3aR,8aR)-5-(propan-2-ylcarbamoyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid

C18H26N4O3 — CID 98777301

IUPAC(3aR,8aR)-5-(propan-2-ylcarbamoyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
SMILESCC(C)NC(=O)N1CCC[C@]2(C(=O)O)CN(c3ccccn3)C[C@@H]2C1
InChIInChI=1S/C18H26N4O3/c1-13(2)20-17(25)21-9-5-7-18(16(23)24)12-22(11-14(18)10-21)15-6-3-4-8-19-15/h3-4,6,8,13-14H,5,7,9-12H2,1-2H3,(H,20,25)(H,23,24)/t14-,18-/m0/s1
InChIKeyXLVJRAFTUQNBJO-KSSFIOAISA-N
MW346.43 g/mol
LogP1.80
Rot. Bonds3

About (3aR,8aR)-5-(propan-2-ylcarbamoyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid

(3aR,8aR)-5-(propan-2-ylcarbamoyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid (PubChem CID 98777301) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is (3aR,8aR)-5-(propan-2-ylcarbamoyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid.

Molecular Properties

Compound Name(3aR,8aR)-5-(propan-2-ylcarbamoyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
PubChem CID98777301
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name(3aR,8aR)-5-(propan-2-ylcarbamoyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
SMILESCC(C)NC(=O)N1CCC[C@]2(C(=O)O)CN(c3ccccn3)C[C@@H]2C1
InChIInChI=1S/C18H26N4O3/c1-13(2)20-17(25)21-9-5-7-18(16(23)24)12-22(11-14(18)10-21)15-6-3-4-8-19-15/h3-4,6,8,13-14H,5,7,9-12H2,1-2H3,(H,20,25)(H,23,24)/t14-,18-/m0/s1
InChIKeyXLVJRAFTUQNBJO-KSSFIOAISA-N
XLogP1.80
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,8aR)-5-(propan-2-ylcarbamoyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid with MolForge

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Related Compounds

(3aR,8aR)-5-acetyl-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 97386719
1-[(3aR,8aR)-8a-(morpholine-4-carbonyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-3-methylbutan-1-one
CID 97404001
(3aR,8aR)-N,N-dimethyl-2-pyridin-2-yl-5-(pyrrolidine-1-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid
CID 155835921
1-[(3aR,8aR)-8a-(morpholine-4-carbonyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-3-methylbutan-1-one;2,2,2-trifluoroacetic acid
CID 155862765
(3aS,8aS)-5-ethylsulfonyl-N,N-dimethyl-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 124809665
N-(1-phenylethyl)-4-pyridin-2-ylpiperazine-1-carboxamide
CID 108988786
(3aS,8aS)-5-N,5-N,8a-N,8a-N-tetramethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5,8a-dicarboxamide
CID 125218705
2-[(3R,4S)-1-(propan-2-ylcarbamoyl)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 28960075
(3aR,8aR)-2-acetyl-5-(pyridine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 97386694
(3aS,6aR)-2-(pyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682632
ethyl (3aR,8aR)-5-(pyridine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylate
CID 97378807
(3aR,8aR)-N,N-dimethyl-5-(pyridine-2-carbonyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid
CID 171695125

Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-5-(propan-2-ylcarbamoyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The IUPAC name of (3aR,8aR)-5-(propan-2-ylcarbamoyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid (CID 98777301) is (3aR,8aR)-5-(propan-2-ylcarbamoyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid.
What is the SMILES notation for (3aR,8aR)-5-(propan-2-ylcarbamoyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The canonical SMILES for (3aR,8aR)-5-(propan-2-ylcarbamoyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid is CC(C)NC(=O)N1CCC[C@]2(C(=O)O)CN(c3ccccn3)C[C@@H]2C1.
What is the InChIKey of (3aR,8aR)-5-(propan-2-ylcarbamoyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
The InChIKey is XLVJRAFTUQNBJO-KSSFIOAISA-N. The full InChI is InChI=1S/C18H26N4O3/c1-13(2)20-17(25)21-9-5-7-18(16(23)24)12-22(11-14(18)10-21)15-6-3-4-8-19-15/h3-4,6,8,13-14H,5,7,9-12H2,1-2H3,(H,20,25)(H,23,24)/t14-,18-/m0/s1.
What are the key properties of (3aR,8aR)-5-(propan-2-ylcarbamoyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid?
(3aR,8aR)-5-(propan-2-ylcarbamoyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid has a molecular weight of 346.43 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-5-(propan-2-ylcarbamoyl)-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid is sourced from PubChem (CID 98777301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).