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

C23H37N5O2 — CID 97403982

IUPAC(3aR,8aR)-5-(2-cyclopentylacetyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
SMILESCN(C)C(=O)[C@]12CCCN(C(=O)CC3CCCC3)C[C@H]1CN(Cc1cnn(C)c1)C2
InChIInChI=1S/C23H37N5O2/c1-25(2)22(30)23-9-6-10-28(21(29)11-18-7-4-5-8-18)16-20(23)15-27(17-23)14-19-12-24-26(3)13-19/h12-13,18,20H,4-11,14-17H2,1-3H3/t20-,23+/m1/s1
InChIKeyIZJRIYJNCZPTGE-OFNKIYASSA-N
MW415.58 g/mol
LogP2.13
Rot. Bonds5

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

(3aR,8aR)-5-(2-cyclopentylacetyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide (PubChem CID 97403982) has the molecular formula C23H37N5O2 and a molecular weight of 415.58 g/mol. Its IUPAC name is (3aR,8aR)-5-(2-cyclopentylacetyl)-N,N-dimethyl-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(3aR,8aR)-5-(2-cyclopentylacetyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
PubChem CID97403982
Molecular FormulaC23H37N5O2
Molecular Weight415.58 g/mol
Exact Mass415.29
IUPAC Name(3aR,8aR)-5-(2-cyclopentylacetyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
SMILESCN(C)C(=O)[C@]12CCCN(C(=O)CC3CCCC3)C[C@H]1CN(Cc1cnn(C)c1)C2
InChIInChI=1S/C23H37N5O2/c1-25(2)22(30)23-9-6-10-28(21(29)11-18-7-4-5-8-18)16-20(23)15-27(17-23)14-19-12-24-26(3)13-19/h12-13,18,20H,4-11,14-17H2,1-3H3/t20-,23+/m1/s1
InChIKeyIZJRIYJNCZPTGE-OFNKIYASSA-N
XLogP2.13
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.58
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,8aR)-5-(2-cyclopentylacetyl)-N,N-dimethyl-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 (3aR,8aR)-5-(2-cyclopentylacetyl)-N,N-dimethyl-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 (3aR,8aR)-5-(2-cyclopentylacetyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide (CID 97403982) is (3aR,8aR)-5-(2-cyclopentylacetyl)-N,N-dimethyl-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 (3aR,8aR)-5-(2-cyclopentylacetyl)-N,N-dimethyl-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 (3aR,8aR)-5-(2-cyclopentylacetyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide is CN(C)C(=O)[C@]12CCCN(C(=O)CC3CCCC3)C[C@H]1CN(Cc1cnn(C)c1)C2.
What is the InChIKey of (3aR,8aR)-5-(2-cyclopentylacetyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide?
The InChIKey is IZJRIYJNCZPTGE-OFNKIYASSA-N. The full InChI is InChI=1S/C23H37N5O2/c1-25(2)22(30)23-9-6-10-28(21(29)11-18-7-4-5-8-18)16-20(23)15-27(17-23)14-19-12-24-26(3)13-19/h12-13,18,20H,4-11,14-17H2,1-3H3/t20-,23+/m1/s1.
What are the key properties of (3aR,8aR)-5-(2-cyclopentylacetyl)-N,N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide?
(3aR,8aR)-5-(2-cyclopentylacetyl)-N,N-dimethyl-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 415.58 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8aR)-5-(2-cyclopentylacetyl)-N,N-dimethyl-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 97403982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).