(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

C18H29N5O2 — CID 97403979

IUPAC(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
SMILESCC(=O)N1CCC[C@]2(C(=O)N(C)C)CN(Cc3cnn(C)c3)C[C@@H]2C1
InChIInChI=1S/C18H29N5O2/c1-14(24)23-7-5-6-18(17(25)20(2)3)13-22(11-16(18)12-23)10-15-8-19-21(4)9-15/h8-9,16H,5-7,10-13H2,1-4H3/t16-,18+/m1/s1
InChIKeyPCCJWUAKUFHWAN-AEFFLSMTSA-N
MW347.46 g/mol
LogP0.57
Rot. Bonds3

About (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

(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 (PubChem CID 97403979) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97403979
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name(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
SMILESCC(=O)N1CCC[C@]2(C(=O)N(C)C)CN(Cc3cnn(C)c3)C[C@@H]2C1
InChIInChI=1S/C18H29N5O2/c1-14(24)23-7-5-6-18(17(25)20(2)3)13-22(11-16(18)12-23)10-15-8-19-21(4)9-15/h8-9,16H,5-7,10-13H2,1-4H3/t16-,18+/m1/s1
InChIKeyPCCJWUAKUFHWAN-AEFFLSMTSA-N
XLogP0.57
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N1CCC[C@]2(C(=O)N(C)C)CN(Cc3cnn(C)c3)C[C@@H]2C1.
What is the InChIKey of (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?
The InChIKey is PCCJWUAKUFHWAN-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-14(24)23-7-5-6-18(17(25)20(2)3)13-22(11-16(18)12-23)10-15-8-19-21(4)9-15/h8-9,16H,5-7,10-13H2,1-4H3/t16-,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 347.46 g/mol, XLogP of 0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97403979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).