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

C21H34N6O2 — CID 125217730

IUPAC(3aS,8aR)-8a-N-(cyclopropylmethyl)-5-N,5-N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5,8a-dicarboxamide
SMILESCN(C)C(=O)N1CCC[C@]2(C(=O)NCC3CC3)CN(Cc3cnn(C)c3)C[C@H]2C1
InChIInChI=1S/C21H34N6O2/c1-24(2)20(29)27-8-4-7-21(19(28)22-9-16-5-6-16)15-26(13-18(21)14-27)12-17-10-23-25(3)11-17/h10-11,16,18H,4-9,12-15H2,1-3H3,(H,22,28)/t18-,21-/m0/s1
InChIKeyJAGXPOHGNBEINJ-RXVVDRJESA-N
MW402.54 g/mol
LogP1.14
Rot. Bonds5

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

(3aS,8aR)-8a-N-(cyclopropylmethyl)-5-N,5-N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5,8a-dicarboxamide (PubChem CID 125217730) has the molecular formula C21H34N6O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is (3aS,8aR)-8a-N-(cyclopropylmethyl)-5-N,5-N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5,8a-dicarboxamide.

Molecular Properties

Compound Name(3aS,8aR)-8a-N-(cyclopropylmethyl)-5-N,5-N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5,8a-dicarboxamide
PubChem CID125217730
Molecular FormulaC21H34N6O2
Molecular Weight402.54 g/mol
Exact Mass402.27
IUPAC Name(3aS,8aR)-8a-N-(cyclopropylmethyl)-5-N,5-N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5,8a-dicarboxamide
SMILESCN(C)C(=O)N1CCC[C@]2(C(=O)NCC3CC3)CN(Cc3cnn(C)c3)C[C@H]2C1
InChIInChI=1S/C21H34N6O2/c1-24(2)20(29)27-8-4-7-21(19(28)22-9-16-5-6-16)15-26(13-18(21)14-27)12-17-10-23-25(3)11-17/h10-11,16,18H,4-9,12-15H2,1-3H3,(H,22,28)/t18-,21-/m0/s1
InChIKeyJAGXPOHGNBEINJ-RXVVDRJESA-N
XLogP1.14
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N,N-dimethyl-7-[(1-methylpyrazol-4-yl)methyl]-3-oxo-2,7,10-triazaspiro[4.6]undecane-10-carboxamide
CID 118745384
(3aR,8aR)-5-(cyclohexanecarbonyl)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid
CID 155836011
(3aR,8aR)-5-(cyclopentanecarbonyl)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid
CID 155852396
(3aS,8aS)-5-acetyl-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 124814989
(3aS,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
CID 125226266
(3aS,8aR)-N-(cyclopropylmethyl)-5-(2-methylpropanoyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide
CID 125242854
(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
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-3-propylpyrrolidine-3-carboxamide
CID 63139965
[(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
CID 97378939
(3aR,8aR)-5-acetyl-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 97403979
(3aR,8aR)-5-(cyclobutanecarbonyl)-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 97403980
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,8aR)-8a-N-(cyclopropylmethyl)-5-N,5-N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5,8a-dicarboxamide?
The IUPAC name of (3aS,8aR)-8a-N-(cyclopropylmethyl)-5-N,5-N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5,8a-dicarboxamide (CID 125217730) is (3aS,8aR)-8a-N-(cyclopropylmethyl)-5-N,5-N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5,8a-dicarboxamide.
What is the SMILES notation for (3aS,8aR)-8a-N-(cyclopropylmethyl)-5-N,5-N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5,8a-dicarboxamide?
The canonical SMILES for (3aS,8aR)-8a-N-(cyclopropylmethyl)-5-N,5-N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5,8a-dicarboxamide is CN(C)C(=O)N1CCC[C@]2(C(=O)NCC3CC3)CN(Cc3cnn(C)c3)C[C@H]2C1.
What is the InChIKey of (3aS,8aR)-8a-N-(cyclopropylmethyl)-5-N,5-N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5,8a-dicarboxamide?
The InChIKey is JAGXPOHGNBEINJ-RXVVDRJESA-N. The full InChI is InChI=1S/C21H34N6O2/c1-24(2)20(29)27-8-4-7-21(19(28)22-9-16-5-6-16)15-26(13-18(21)14-27)12-17-10-23-25(3)11-17/h10-11,16,18H,4-9,12-15H2,1-3H3,(H,22,28)/t18-,21-/m0/s1.
What are the key properties of (3aS,8aR)-8a-N-(cyclopropylmethyl)-5-N,5-N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5,8a-dicarboxamide?
(3aS,8aR)-8a-N-(cyclopropylmethyl)-5-N,5-N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5,8a-dicarboxamide has a molecular weight of 402.54 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8aR)-8a-N-(cyclopropylmethyl)-5-N,5-N-dimethyl-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5,8a-dicarboxamide is sourced from PubChem (CID 125217730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).