(3aR,8aR)-1-methyl-6-(6-methylpyridine-3-carbonyl)-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide

C22H27N5O2 — CID 155873475

IUPAC(3aR,8aR)-1-methyl-6-(6-methylpyridine-3-carbonyl)-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide
SMILESCc1ccc(C(=O)N2CC[C@H]3N(C)CC[C@@]3(C(=O)Nc3cccnc3)CC2)cn1
InChIInChI=1S/C22H27N5O2/c1-16-5-6-17(14-24-16)20(28)27-11-7-19-22(9-13-27,8-12-26(19)2)21(29)25-18-4-3-10-23-15-18/h3-6,10,14-15,19H,7-9,11-13H2,1-2H3,(H,25,29)/t19-,22-/m1/s1
InChIKeyHJTOCSMNDBUWHB-DENIHFKCSA-N
MW393.49 g/mol
LogP2.35
Rot. Bonds3

About (3aR,8aR)-1-methyl-6-(6-methylpyridine-3-carbonyl)-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide

(3aR,8aR)-1-methyl-6-(6-methylpyridine-3-carbonyl)-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide (PubChem CID 155873475) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is (3aR,8aR)-1-methyl-6-(6-methylpyridine-3-carbonyl)-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide.

Molecular Properties

Compound Name(3aR,8aR)-1-methyl-6-(6-methylpyridine-3-carbonyl)-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide
PubChem CID155873475
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name(3aR,8aR)-1-methyl-6-(6-methylpyridine-3-carbonyl)-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide
SMILESCc1ccc(C(=O)N2CC[C@H]3N(C)CC[C@@]3(C(=O)Nc3cccnc3)CC2)cn1
InChIInChI=1S/C22H27N5O2/c1-16-5-6-17(14-24-16)20(28)27-11-7-19-22(9-13-27,8-12-26(19)2)21(29)25-18-4-3-10-23-15-18/h3-6,10,14-15,19H,7-9,11-13H2,1-2H3,(H,25,29)/t19-,22-/m1/s1
InChIKeyHJTOCSMNDBUWHB-DENIHFKCSA-N
XLogP2.35
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,8aR)-1-methyl-6-(6-methylpyridine-3-carbonyl)-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide 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

(3aS,8aR)-1-methyl-N-pyridin-3-yl-2,3,4,5,6,7,8,8a-octahydropyrrolo[2,3-d]azepine-3a-carboxamide
CID 154776384
(3aR,8aR)-1-methyl-6-(3-methylbutanoyl)-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 127023368
(3aR,8aR)-6-N-(4-chlorophenyl)-1-methyl-3a-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a,6-dicarboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155855300
2-(6-methylpyridine-3-carbonyl)-N-pyridin-3-yl-8-oxa-2-azaspiro[4.5]decane-4-carboxamide
CID 155872032
formic acid;9-(6-methylpyridine-3-carbonyl)-N-pyridin-3-yl-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 155872974
1-(6-methylpyridine-3-carbonyl)piperidine-4-carboxylic acid
CID 16790190
8-(6-methylpyridine-3-carbonyl)-4-phenyl-2,8-diazaspiro[4.5]decan-1-one
CID 131662428
8-(2-methylbenzoyl)-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-2-carboxamide
CID 134076520
(6-methyl-3-pyridinyl)-(3-methylpyrrolidin-1-yl)methanone
CID 144534976
(2R,5R,6R)-8-(3,4-dimethylbenzoyl)-6-methyl-N-pyridin-3-yl-1-oxa-8-azaspiro[4.5]decane-2-carboxamide
CID 124522468
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(6-methyl-3-pyridinyl)methanone
CID 10445416
[3-(methylamino)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;dihydrochloride
CID 119413830

Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-1-methyl-6-(6-methylpyridine-3-carbonyl)-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide?
The IUPAC name of (3aR,8aR)-1-methyl-6-(6-methylpyridine-3-carbonyl)-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide (CID 155873475) is (3aR,8aR)-1-methyl-6-(6-methylpyridine-3-carbonyl)-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide.
What is the SMILES notation for (3aR,8aR)-1-methyl-6-(6-methylpyridine-3-carbonyl)-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide?
The canonical SMILES for (3aR,8aR)-1-methyl-6-(6-methylpyridine-3-carbonyl)-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide is Cc1ccc(C(=O)N2CC[C@H]3N(C)CC[C@@]3(C(=O)Nc3cccnc3)CC2)cn1.
What is the InChIKey of (3aR,8aR)-1-methyl-6-(6-methylpyridine-3-carbonyl)-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide?
The InChIKey is HJTOCSMNDBUWHB-DENIHFKCSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-16-5-6-17(14-24-16)20(28)27-11-7-19-22(9-13-27,8-12-26(19)2)21(29)25-18-4-3-10-23-15-18/h3-6,10,14-15,19H,7-9,11-13H2,1-2H3,(H,25,29)/t19-,22-/m1/s1.
What are the key properties of (3aR,8aR)-1-methyl-6-(6-methylpyridine-3-carbonyl)-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide?
(3aR,8aR)-1-methyl-6-(6-methylpyridine-3-carbonyl)-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-1-methyl-6-(6-methylpyridine-3-carbonyl)-N-pyridin-3-yl-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepine-3a-carboxamide is sourced from PubChem (CID 155873475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).