(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

C22H36N6O3 — CID 125226266

IUPAC(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
SMILESCC(C)NC(=O)N1CCC[C@]2(C(=O)N3CCOCC3)CN(Cc3cnn(C)c3)C[C@H]2C1
InChIInChI=1S/C22H36N6O3/c1-17(2)24-21(30)28-6-4-5-22(20(29)27-7-9-31-10-8-27)16-26(14-19(22)15-28)13-18-11-23-25(3)12-18/h11-12,17,19H,4-10,13-16H2,1-3H3,(H,24,30)/t19-,22-/m0/s1
InChIKeyCNZVMWKXPARQTP-UGKGYDQZSA-N
MW432.57 g/mol
LogP0.91
Rot. Bonds4

About (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

(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 (PubChem CID 125226266) has the molecular formula C22H36N6O3 and a molecular weight of 432.57 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125226266
Molecular FormulaC22H36N6O3
Molecular Weight432.57 g/mol
Exact Mass432.28
IUPAC Name(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
SMILESCC(C)NC(=O)N1CCC[C@]2(C(=O)N3CCOCC3)CN(Cc3cnn(C)c3)C[C@H]2C1
InChIInChI=1S/C22H36N6O3/c1-17(2)24-21(30)28-6-4-5-22(20(29)27-7-9-31-10-8-27)16-26(14-19(22)15-28)13-18-11-23-25(3)12-18/h11-12,17,19H,4-10,13-16H2,1-3H3,(H,24,30)/t19-,22-/m0/s1
InChIKeyCNZVMWKXPARQTP-UGKGYDQZSA-N
XLogP0.91
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)NC(=O)N1CCC[C@]2(C(=O)N3CCOCC3)CN(Cc3cnn(C)c3)C[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is CNZVMWKXPARQTP-UGKGYDQZSA-N. The full InChI is InChI=1S/C22H36N6O3/c1-17(2)24-21(30)28-6-4-5-22(20(29)27-7-9-31-10-8-27)16-26(14-19(22)15-28)13-18-11-23-25(3)12-18/h11-12,17,19H,4-10,13-16H2,1-3H3,(H,24,30)/t19-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 432.57 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125226266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).