1-[(3aS,8aS)-1-methyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-(3-methoxyphenyl)ethanone

C23H33N3O3 — CID 124820749

IUPAC1-[(3aS,8aS)-1-methyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CC[C@@H]3N(C)CC[C@]3(C(=O)N3CCCC3)CC2)c1
InChIInChI=1S/C23H33N3O3/c1-24-14-9-23(22(28)26-11-3-4-12-26)10-15-25(13-8-20(23)24)21(27)17-18-6-5-7-19(16-18)29-2/h5-7,16,20H,3-4,8-15,17H2,1-2H3/t20-,23-/m0/s1
InChIKeyVAKQRHHMUNWAQV-REWPJTCUSA-N
MW399.54 g/mol
LogP2.17
Rot. Bonds4

About 1-[(3aS,8aS)-1-methyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-(3-methoxyphenyl)ethanone

1-[(3aS,8aS)-1-methyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 124820749) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-[(3aS,8aS)-1-methyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(3aS,8aS)-1-methyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-(3-methoxyphenyl)ethanone
PubChem CID124820749
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name1-[(3aS,8aS)-1-methyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CC[C@@H]3N(C)CC[C@]3(C(=O)N3CCCC3)CC2)c1
InChIInChI=1S/C23H33N3O3/c1-24-14-9-23(22(28)26-11-3-4-12-26)10-15-25(13-8-20(23)24)21(27)17-18-6-5-7-19(16-18)29-2/h5-7,16,20H,3-4,8-15,17H2,1-2H3/t20-,23-/m0/s1
InChIKeyVAKQRHHMUNWAQV-REWPJTCUSA-N
XLogP2.17
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aS,8aS)-1-methyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-(3-methoxyphenyl)ethanone with MolForge

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Related Compounds

1-[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 119306909
1-[(3aR,8aS)-1-methylsulfonyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-phenylethanone
CID 124783655
N'-hydroxy-1-[2-(3-methoxyphenyl)acetyl]piperidine-4-carboximidamide
CID 77039394
1-(4-benzylpiperidin-1-yl)-2-(3-methoxyphenyl)ethanone
CID 127120206
1-[(2S)-2-(methoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone
CID 97475946
1-[4-(1-bromoethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 106839428
2-(3-methoxyphenyl)-1-[4-(4-methylbenzoyl)piperidin-1-yl]ethanone
CID 55955179
8-[2-(3-methoxyphenyl)acetyl]-1-methyl-1,8-diazaspiro[5.5]undecan-2-one
CID 131662405
1-[2-[2-(2-methoxyethoxy)acetyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-methoxyphenyl)ethanone
CID 3812253
2-(3-methoxyphenyl)-1-[4-[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]ethanone
CID 53121815
2-(3-methoxyphenyl)-1-(4-propyl-1,4-diazepan-1-yl)ethanone
CID 56822423
2-(3-methoxyphenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone
CID 119999768

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,8aS)-1-methyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-(3-methoxyphenyl)ethanone?
The IUPAC name of 1-[(3aS,8aS)-1-methyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-(3-methoxyphenyl)ethanone (CID 124820749) is 1-[(3aS,8aS)-1-methyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[(3aS,8aS)-1-methyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-(3-methoxyphenyl)ethanone?
The canonical SMILES for 1-[(3aS,8aS)-1-methyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2CC[C@@H]3N(C)CC[C@]3(C(=O)N3CCCC3)CC2)c1.
What is the InChIKey of 1-[(3aS,8aS)-1-methyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-(3-methoxyphenyl)ethanone?
The InChIKey is VAKQRHHMUNWAQV-REWPJTCUSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-24-14-9-23(22(28)26-11-3-4-12-26)10-15-25(13-8-20(23)24)21(27)17-18-6-5-7-19(16-18)29-2/h5-7,16,20H,3-4,8-15,17H2,1-2H3/t20-,23-/m0/s1.
What are the key properties of 1-[(3aS,8aS)-1-methyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-(3-methoxyphenyl)ethanone?
1-[(3aS,8aS)-1-methyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-(3-methoxyphenyl)ethanone has a molecular weight of 399.54 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,8aS)-1-methyl-3a-(pyrrolidine-1-carbonyl)-3,4,5,7,8,8a-hexahydro-2H-pyrrolo[2,3-d]azepin-6-yl]-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 124820749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).