[(5aS,9aR)-1-methylsulfonyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]-(1-methylimidazol-4-yl)methanone

C15H24N4O3S — CID 110143101

IUPAC[(5aS,9aR)-1-methylsulfonyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]-(1-methylimidazol-4-yl)methanone
SMILESCn1cnc(C(=O)N2CC[C@@H]3[C@@H](CCCCN3S(C)(=O)=O)C2)c1
InChIInChI=1S/C15H24N4O3S/c1-17-10-13(16-11-17)15(20)18-8-6-14-12(9-18)5-3-4-7-19(14)23(2,21)22/h10-12,14H,3-9H2,1-2H3/t12-,14+/m0/s1
InChIKeyNHWNVUUNIBGVJH-GXTWGEPZSA-N
MW340.45 g/mol
LogP0.70
Rot. Bonds2

About [(5aS,9aR)-1-methylsulfonyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]-(1-methylimidazol-4-yl)methanone

[(5aS,9aR)-1-methylsulfonyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]-(1-methylimidazol-4-yl)methanone (PubChem CID 110143101) has the molecular formula C15H24N4O3S and a molecular weight of 340.45 g/mol. Its IUPAC name is [(5aS,9aR)-1-methylsulfonyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]-(1-methylimidazol-4-yl)methanone.

Molecular Properties

Compound Name[(5aS,9aR)-1-methylsulfonyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]-(1-methylimidazol-4-yl)methanone
PubChem CID110143101
Molecular FormulaC15H24N4O3S
Molecular Weight340.45 g/mol
Exact Mass340.16
IUPAC Name[(5aS,9aR)-1-methylsulfonyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]-(1-methylimidazol-4-yl)methanone
SMILESCn1cnc(C(=O)N2CC[C@@H]3[C@@H](CCCCN3S(C)(=O)=O)C2)c1
InChIInChI=1S/C15H24N4O3S/c1-17-10-13(16-11-17)15(20)18-8-6-14-12(9-18)5-3-4-7-19(14)23(2,21)22/h10-12,14H,3-9H2,1-2H3/t12-,14+/m0/s1
InChIKeyNHWNVUUNIBGVJH-GXTWGEPZSA-N
XLogP0.70
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(5aS,9aR)-1-methylsulfonyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]-(1-methylimidazol-4-yl)methanone with MolForge

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Related Compounds

[(5aS,9aR)-1-methylsulfonyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 110143103
(1-methylimidazol-4-yl)-[4-(1-methylsulfonylpiperidin-4-yl)oxypiperidin-1-yl]methanone
CID 91916386
(1-methylimidazol-4-yl)-pyrrolidin-1-ylmethanone
CID 20703282
(3S)-1-(1-methylimidazole-4-carbonyl)piperidine-3-carboxylic acid
CID 107971610
1-(1-methylimidazole-4-carbonyl)piperidine-3-sulfonamide
CID 103859885
(4-hydroxypiperidin-1-yl)-(1-methylimidazol-4-yl)methanone
CID 103817135
(3-chloro-4-methylpiperidin-1-yl)-(1-methylimidazol-4-yl)methanone
CID 107975437
3-methyl-1-(1-methylimidazole-4-carbonyl)piperidine-4-carboxylic acid
CID 114278485
[4-(aminomethyl)piperidin-1-yl]-(1-methylimidazol-4-yl)methanone
CID 107970864
[(3aR,6aR)-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(thiadiazol-4-yl)methanone
CID 131685811
[(4aS,8aS)-4-(cyclopropylmethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-4-yl)methanone
CID 98897595
[(4aS,8aS)-4-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylimidazol-4-yl)methanone
CID 98895616

Frequently Asked Questions

What is the IUPAC name of [(5aS,9aR)-1-methylsulfonyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]-(1-methylimidazol-4-yl)methanone?
The IUPAC name of [(5aS,9aR)-1-methylsulfonyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]-(1-methylimidazol-4-yl)methanone (CID 110143101) is [(5aS,9aR)-1-methylsulfonyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]-(1-methylimidazol-4-yl)methanone.
What is the SMILES notation for [(5aS,9aR)-1-methylsulfonyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]-(1-methylimidazol-4-yl)methanone?
The canonical SMILES for [(5aS,9aR)-1-methylsulfonyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]-(1-methylimidazol-4-yl)methanone is Cn1cnc(C(=O)N2CC[C@@H]3[C@@H](CCCCN3S(C)(=O)=O)C2)c1.
What is the InChIKey of [(5aS,9aR)-1-methylsulfonyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]-(1-methylimidazol-4-yl)methanone?
The InChIKey is NHWNVUUNIBGVJH-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H24N4O3S/c1-17-10-13(16-11-17)15(20)18-8-6-14-12(9-18)5-3-4-7-19(14)23(2,21)22/h10-12,14H,3-9H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of [(5aS,9aR)-1-methylsulfonyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]-(1-methylimidazol-4-yl)methanone?
[(5aS,9aR)-1-methylsulfonyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]-(1-methylimidazol-4-yl)methanone has a molecular weight of 340.45 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,9aR)-1-methylsulfonyl-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]-(1-methylimidazol-4-yl)methanone is sourced from PubChem (CID 110143101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).