1-[(3aS,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-2-ethylbutan-1-one

C24H39N5O3 — CID 134690087

IUPAC1-[(3aS,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCC[C@]2(C(=O)N3CCOCC3)CN(Cc3cnn(C)c3)C[C@H]2C1
InChIInChI=1S/C24H39N5O3/c1-4-20(5-2)22(30)29-8-6-7-24(23(31)28-9-11-32-12-10-28)18-27(16-21(24)17-29)15-19-13-25-26(3)14-19/h13-14,20-21H,4-12,15-18H2,1-3H3/t21-,24-/m0/s1
InChIKeyGEZBCFRYAQOZNI-URXFXBBRSA-N
MW445.61 g/mol
LogP1.76
Rot. Bonds6

About 1-[(3aS,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-2-ethylbutan-1-one

1-[(3aS,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-2-ethylbutan-1-one (PubChem CID 134690087) has the molecular formula C24H39N5O3 and a molecular weight of 445.61 g/mol. Its IUPAC name is 1-[(3aS,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-[(3aS,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-2-ethylbutan-1-one
PubChem CID134690087
Molecular FormulaC24H39N5O3
Molecular Weight445.61 g/mol
Exact Mass445.31
IUPAC Name1-[(3aS,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCC[C@]2(C(=O)N3CCOCC3)CN(Cc3cnn(C)c3)C[C@H]2C1
InChIInChI=1S/C24H39N5O3/c1-4-20(5-2)22(30)29-8-6-7-24(23(31)28-9-11-32-12-10-28)18-27(16-21(24)17-29)15-19-13-25-26(3)14-19/h13-14,20-21H,4-12,15-18H2,1-3H3/t21-,24-/m0/s1
InChIKeyGEZBCFRYAQOZNI-URXFXBBRSA-N
XLogP1.76
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(3aS,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-2-ethylbutan-1-one with MolForge

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Related Compounds

2-Methoxy-1-[9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]ethanone
CID 118740926
2-(3-methoxypropyl)-8-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 72851928
8-[(1-Ethyl-1H-pyrazol-4-YL)methyl]-2-methyl-3-(morpholine-4-carbonyl)-2,8-diazaspiro[4.5]decane
CID 124075213
2-(2-methoxyethyl)-9-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72905510
(5S)-7,7-difluoro-2-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one
CID 129540262
(5R)-7,7-difluoro-2-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one
CID 129540263
7,7-Difluoro-2-(2-methoxyethyl)-9-[(1-methylpyrazol-4-yl)methyl]-2,9-diazaspiro[4.5]decan-1-one
CID 131694466
(3aR,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-N-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide;2,2,2-trifluoroacetic acid
CID 155836054
[(3aS,8aR)-5-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155847139
(4,4-Difluoroazepan-1-yl)-[2-[(1-ethylpyrazol-4-yl)methyl]-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone
CID 155874784
7-(2,2-dimethylpropyl)-2-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45205379
7-(cyclohexylmethyl)-2-[(1-methyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 45235527

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-2-ethylbutan-1-one?
The IUPAC name of 1-[(3aS,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-2-ethylbutan-1-one (CID 134690087) is 1-[(3aS,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-2-ethylbutan-1-one.
What is the SMILES notation for 1-[(3aS,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-2-ethylbutan-1-one?
The canonical SMILES for 1-[(3aS,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-2-ethylbutan-1-one is CCC(CC)C(=O)N1CCC[C@]2(C(=O)N3CCOCC3)CN(Cc3cnn(C)c3)C[C@H]2C1.
What is the InChIKey of 1-[(3aS,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-2-ethylbutan-1-one?
The InChIKey is GEZBCFRYAQOZNI-URXFXBBRSA-N. The full InChI is InChI=1S/C24H39N5O3/c1-4-20(5-2)22(30)29-8-6-7-24(23(31)28-9-11-32-12-10-28)18-27(16-21(24)17-29)15-19-13-25-26(3)14-19/h13-14,20-21H,4-12,15-18H2,1-3H3/t21-,24-/m0/s1.
What are the key properties of 1-[(3aS,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-2-ethylbutan-1-one?
1-[(3aS,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-2-ethylbutan-1-one has a molecular weight of 445.61 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-5-yl]-2-ethylbutan-1-one is sourced from PubChem (CID 134690087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).