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

C23H34N4O3 — CID 97404001

IUPAC1-[(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
SMILESCC(C)CC(=O)N1CCC[C@]2(C(=O)N3CCOCC3)CN(c3ccccn3)C[C@@H]2C1
InChIInChI=1S/C23H34N4O3/c1-18(2)14-21(28)26-9-5-7-23(22(29)25-10-12-30-13-11-25)17-27(16-19(23)15-26)20-6-3-4-8-24-20/h3-4,6,8,18-19H,5,7,9-17H2,1-2H3/t19-,23-/m0/s1
InChIKeyVMGXOOTYIKLIAY-CVDCTZTESA-N
MW414.55 g/mol
LogP2.03
Rot. Bonds4

About 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

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 (PubChem CID 97404001) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID97404001
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Name1-[(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
SMILESCC(C)CC(=O)N1CCC[C@]2(C(=O)N3CCOCC3)CN(c3ccccn3)C[C@@H]2C1
InChIInChI=1S/C23H34N4O3/c1-18(2)14-21(28)26-9-5-7-23(22(29)25-10-12-30-13-11-25)17-27(16-19(23)15-26)20-6-3-4-8-24-20/h3-4,6,8,18-19H,5,7,9-17H2,1-2H3/t19-,23-/m0/s1
InChIKeyVMGXOOTYIKLIAY-CVDCTZTESA-N
XLogP2.03
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
(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
(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
[(3aS,8aR)-5-(cyclopropylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone
CID 97378921
(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-morpholin-4-yl-2-(1-pyridin-2-ylpiperidin-4-yl)ethanone
CID 175648113
(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-(3-methylbutyl)-1-(4-pyridin-2-ylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 108978920
3-methyl-1-[(3S)-3-(2-morpholin-4-yl-2-oxoethyl)-3-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 125010904
(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
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
(3aS,8aS)-5-(3,3-dimethylbutanoyl)-N,N-dimethyl-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 124824182

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CC(=O)N1CCC[C@]2(C(=O)N3CCOCC3)CN(c3ccccn3)C[C@@H]2C1.
What is the InChIKey of 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?
The InChIKey is VMGXOOTYIKLIAY-CVDCTZTESA-N. The full InChI is InChI=1S/C23H34N4O3/c1-18(2)14-21(28)26-9-5-7-23(22(29)25-10-12-30-13-11-25)17-27(16-19(23)15-26)20-6-3-4-8-24-20/h3-4,6,8,18-19H,5,7,9-17H2,1-2H3/t19-,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 414.55 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 97404001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).