(3aS,8aS)-1-methyl-N-(2-methylpropyl)-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide

C19H34N4O2 — CID 125239924

IUPAC(3aS,8aS)-1-methyl-N-(2-methylpropyl)-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide
SMILESCC(C)CNC(=O)N1CC[C@@H]2N(C)CC[C@]2(C(=O)N2CCCC2)CC1
InChIInChI=1S/C19H34N4O2/c1-15(2)14-20-18(25)23-11-6-16-19(8-13-23,7-12-21(16)3)17(24)22-9-4-5-10-22/h15-16H,4-14H2,1-3H3,(H,20,25)/t16-,19-/m0/s1
InChIKeyQOUVOCYPWUCAMP-LPHOPBHVSA-N
MW350.51 g/mol
LogP1.76
Rot. Bonds3

About (3aS,8aS)-1-methyl-N-(2-methylpropyl)-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide

(3aS,8aS)-1-methyl-N-(2-methylpropyl)-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide (PubChem CID 125239924) has the molecular formula C19H34N4O2 and a molecular weight of 350.51 g/mol. Its IUPAC name is (3aS,8aS)-1-methyl-N-(2-methylpropyl)-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide.

Molecular Properties

Compound Name(3aS,8aS)-1-methyl-N-(2-methylpropyl)-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide
PubChem CID125239924
Molecular FormulaC19H34N4O2
Molecular Weight350.51 g/mol
Exact Mass350.27
IUPAC Name(3aS,8aS)-1-methyl-N-(2-methylpropyl)-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide
SMILESCC(C)CNC(=O)N1CC[C@@H]2N(C)CC[C@]2(C(=O)N2CCCC2)CC1
InChIInChI=1S/C19H34N4O2/c1-15(2)14-20-18(25)23-11-6-16-19(8-13-23,7-12-21(16)3)17(24)22-9-4-5-10-22/h15-16H,4-14H2,1-3H3,(H,20,25)/t16-,19-/m0/s1
InChIKeyQOUVOCYPWUCAMP-LPHOPBHVSA-N
XLogP1.76
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,8aS)-1-methyl-N-(2-methylpropyl)-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide with MolForge

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Related Compounds

1-[(3aR,8aR)-1-methyl-3a-(morpholine-4-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-methylpropan-1-one
CID 97440825
(3aR,8aR)-1-methyl-N-phenyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155837117
(3aR,8aS)-1-methylsulfonyl-N-propan-2-yl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide
CID 125226259
(3R)-1-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 28511990
3-methyl-1-[1-(2-methylpropylcarbamoyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119256418
1-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63031885
3-methyl-1-(2-methylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 63137697
3,3-difluoro-N-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 164555892
3-[1-(2-methylpropylcarbamoyl)piperidin-4-yl]oxypropanoic acid
CID 63877301
3-(azocane-1-carbonylamino)-2-methylpropanoic acid
CID 62669756
3-(azepane-1-carbonylamino)-2-methylpropanoic acid
CID 62671321
3-[4-(methylamino)piperidine-1-carbonyl]-N-(2-methylpropyl)piperidine-1-carboxamide
CID 119561872

Frequently Asked Questions

What is the IUPAC name of (3aS,8aS)-1-methyl-N-(2-methylpropyl)-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide?
The IUPAC name of (3aS,8aS)-1-methyl-N-(2-methylpropyl)-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide (CID 125239924) is (3aS,8aS)-1-methyl-N-(2-methylpropyl)-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide.
What is the SMILES notation for (3aS,8aS)-1-methyl-N-(2-methylpropyl)-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide?
The canonical SMILES for (3aS,8aS)-1-methyl-N-(2-methylpropyl)-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide is CC(C)CNC(=O)N1CC[C@@H]2N(C)CC[C@]2(C(=O)N2CCCC2)CC1.
What is the InChIKey of (3aS,8aS)-1-methyl-N-(2-methylpropyl)-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide?
The InChIKey is QOUVOCYPWUCAMP-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H34N4O2/c1-15(2)14-20-18(25)23-11-6-16-19(8-13-23,7-12-21(16)3)17(24)22-9-4-5-10-22/h15-16H,4-14H2,1-3H3,(H,20,25)/t16-,19-/m0/s1.
What are the key properties of (3aS,8aS)-1-methyl-N-(2-methylpropyl)-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide?
(3aS,8aS)-1-methyl-N-(2-methylpropyl)-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide has a molecular weight of 350.51 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aS)-1-methyl-N-(2-methylpropyl)-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-6-carboxamide is sourced from PubChem (CID 125239924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).