(3aS,8aR)-N-(cyclopropylmethyl)-5-ethylsulfonyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide

C20H33N5O3S — CID 125247929

IUPAC(3aS,8aR)-N-(cyclopropylmethyl)-5-ethylsulfonyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@]2(C(=O)NCC3CC3)CN(Cc3cnn(C)c3)C[C@H]2C1
InChIInChI=1S/C20H33N5O3S/c1-3-29(27,28)25-8-4-7-20(19(26)21-9-16-5-6-16)15-24(13-18(20)14-25)12-17-10-22-23(2)11-17/h10-11,16,18H,3-9,12-15H2,1-2H3,(H,21,26)/t18-,20-/m0/s1
InChIKeyXTQAIOYFHWRQNQ-ICSRJNTNSA-N
MW423.58 g/mol
LogP0.81
Rot. Bonds7

About (3aS,8aR)-N-(cyclopropylmethyl)-5-ethylsulfonyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide

(3aS,8aR)-N-(cyclopropylmethyl)-5-ethylsulfonyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide (PubChem CID 125247929) has the molecular formula C20H33N5O3S and a molecular weight of 423.58 g/mol. Its IUPAC name is (3aS,8aR)-N-(cyclopropylmethyl)-5-ethylsulfonyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide.

Molecular Properties

Compound Name(3aS,8aR)-N-(cyclopropylmethyl)-5-ethylsulfonyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
PubChem CID125247929
Molecular FormulaC20H33N5O3S
Molecular Weight423.58 g/mol
Exact Mass423.23
IUPAC Name(3aS,8aR)-N-(cyclopropylmethyl)-5-ethylsulfonyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@]2(C(=O)NCC3CC3)CN(Cc3cnn(C)c3)C[C@H]2C1
InChIInChI=1S/C20H33N5O3S/c1-3-29(27,28)25-8-4-7-20(19(26)21-9-16-5-6-16)15-24(13-18(20)14-25)12-17-10-22-23(2)11-17/h10-11,16,18H,3-9,12-15H2,1-2H3,(H,21,26)/t18-,20-/m0/s1
InChIKeyXTQAIOYFHWRQNQ-ICSRJNTNSA-N
XLogP0.81
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,8aR)-N-(cyclopropylmethyl)-5-ethylsulfonyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,8aR)-N-(cyclopropylmethyl)-5-ethylsulfonyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide?
The IUPAC name of (3aS,8aR)-N-(cyclopropylmethyl)-5-ethylsulfonyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide (CID 125247929) is (3aS,8aR)-N-(cyclopropylmethyl)-5-ethylsulfonyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide.
What is the SMILES notation for (3aS,8aR)-N-(cyclopropylmethyl)-5-ethylsulfonyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide?
The canonical SMILES for (3aS,8aR)-N-(cyclopropylmethyl)-5-ethylsulfonyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide is CCS(=O)(=O)N1CCC[C@]2(C(=O)NCC3CC3)CN(Cc3cnn(C)c3)C[C@H]2C1.
What is the InChIKey of (3aS,8aR)-N-(cyclopropylmethyl)-5-ethylsulfonyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide?
The InChIKey is XTQAIOYFHWRQNQ-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H33N5O3S/c1-3-29(27,28)25-8-4-7-20(19(26)21-9-16-5-6-16)15-24(13-18(20)14-25)12-17-10-22-23(2)11-17/h10-11,16,18H,3-9,12-15H2,1-2H3,(H,21,26)/t18-,20-/m0/s1.
What are the key properties of (3aS,8aR)-N-(cyclopropylmethyl)-5-ethylsulfonyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide?
(3aS,8aR)-N-(cyclopropylmethyl)-5-ethylsulfonyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide has a molecular weight of 423.58 g/mol, XLogP of 0.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aR)-N-(cyclopropylmethyl)-5-ethylsulfonyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide is sourced from PubChem (CID 125247929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).