(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

C20H31N5O2 — CID 124814989

IUPAC(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
SMILESCC(=O)N1CCC[C@@]2(C(=O)NCC3CC3)CN(Cc3cnn(C)c3)C[C@H]2C1
InChIInChI=1S/C20H31N5O2/c1-15(26)25-7-3-6-20(19(27)21-8-16-4-5-16)14-24(12-18(20)13-25)11-17-9-22-23(2)10-17/h9-10,16,18H,3-8,11-14H2,1-2H3,(H,21,27)/t18-,20+/m0/s1
InChIKeyDBUANJNBOLZRHF-AZUAARDMSA-N
MW373.50 g/mol
LogP1.01
Rot. Bonds5

About (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

(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 (PubChem CID 124814989) has the molecular formula C20H31N5O2 and a molecular weight of 373.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124814989
Molecular FormulaC20H31N5O2
Molecular Weight373.50 g/mol
Exact Mass373.25
IUPAC Name(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
SMILESCC(=O)N1CCC[C@@]2(C(=O)NCC3CC3)CN(Cc3cnn(C)c3)C[C@H]2C1
InChIInChI=1S/C20H31N5O2/c1-15(26)25-7-3-6-20(19(27)21-8-16-4-5-16)14-24(12-18(20)13-25)11-17-9-22-23(2)10-17/h9-10,16,18H,3-8,11-14H2,1-2H3,(H,21,27)/t18-,20+/m0/s1
InChIKeyDBUANJNBOLZRHF-AZUAARDMSA-N
XLogP1.01
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N1CCC[C@@]2(C(=O)NCC3CC3)CN(Cc3cnn(C)c3)C[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is DBUANJNBOLZRHF-AZUAARDMSA-N. The full InChI is InChI=1S/C20H31N5O2/c1-15(26)25-7-3-6-20(19(27)21-8-16-4-5-16)14-24(12-18(20)13-25)11-17-9-22-23(2)10-17/h9-10,16,18H,3-8,11-14H2,1-2H3,(H,21,27)/t18-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 373.50 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124814989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).