(2E)-1-(2,2-diethyl-4-hydroxypyrrolidin-1-yl)-2-[(4R)-6,6-dimethyl-1-(methylamino)-4-phenyl-1,3-diazepan-2-ylidene]propan-1-one

C25H40N4O2 — CID 129141261

About (2E)-1-(2,2-diethyl-4-hydroxypyrrolidin-1-yl)-2-[(4R)-6,6-dimethyl-1-(methylamino)-4-phenyl-1,3-diazepan-2-ylidene]propan-1-one

(2E)-1-(2,2-diethyl-4-hydroxypyrrolidin-1-yl)-2-[(4R)-6,6-dimethyl-1-(methylamino)-4-phenyl-1,3-diazepan-2-ylidene]propan-1-one (PubChem CID 129141261) has the molecular formula C25H40N4O2 and a molecular weight of 428.62 g/mol. Its IUPAC name is (2E)-1-(2,2-diethyl-4-hydroxypyrrolidin-1-yl)-2-[(4R)-6,6-dimethyl-1-(methylamino)-4-phenyl-1,3-diazepan-2-ylidene]propan-1-one.

Molecular Properties

• Compound Name: (2E)-1-(2,2-diethyl-4-hydroxypyrrolidin-1-yl)-2-[(4R)-6,6-dimethyl-1-(methylamino)-4-phenyl-1,3-diazepan-2-ylidene]propan-1-one
• PubChem CID: 129141261
• Molecular Formula: C25H40N4O2
• Molecular Weight: 428.62 g/mol
• Exact Mass: 428.32
• IUPAC Name: (2E)-1-(2,2-diethyl-4-hydroxypyrrolidin-1-yl)-2-[(4R)-6,6-dimethyl-1-(methylamino)-4-phenyl-1,3-diazepan-2-ylidene]propan-1-one
• SMILES: CCC1(CC)CC(O)CN1C(=O)/C(C)=C1\N[C@@H](c2ccccc2)CC(C)(C)CN1NC
• InChI: InChI=1S/C25H40N4O2/c1-7-25(8-2)14-20(30)16-28(25)23(31)18(3)22-27-21(19-12-10-9-11-13-19)15-24(4,5)17-29(22)26-6/h9-13,20-21,26-27,30H,7-8,14-17H2,1-6H3/b22-18+/t20?,21-/m1/s1
• InChIKey: CRLDUQSHLKMIAJ-KPWMRTHFSA-N
• XLogP: 3.57
• TPSA: 67.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.62
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-1-(2,2-diethyl-4-hydroxypyrrolidin-1-yl)-2-[(4R)-6,6-dimethyl-1-(methylamino)-4-phenyl-1,3-diazepan-2-ylidene]propan-1-one?

The IUPAC name of (2E)-1-(2,2-diethyl-4-hydroxypyrrolidin-1-yl)-2-[(4R)-6,6-dimethyl-1-(methylamino)-4-phenyl-1,3-diazepan-2-ylidene]propan-1-one (CID 129141261) is (2E)-1-(2,2-diethyl-4-hydroxypyrrolidin-1-yl)-2-[(4R)-6,6-dimethyl-1-(methylamino)-4-phenyl-1,3-diazepan-2-ylidene]propan-1-one.

What is the SMILES notation for (2E)-1-(2,2-diethyl-4-hydroxypyrrolidin-1-yl)-2-[(4R)-6,6-dimethyl-1-(methylamino)-4-phenyl-1,3-diazepan-2-ylidene]propan-1-one?

The canonical SMILES for (2E)-1-(2,2-diethyl-4-hydroxypyrrolidin-1-yl)-2-[(4R)-6,6-dimethyl-1-(methylamino)-4-phenyl-1,3-diazepan-2-ylidene]propan-1-one is CCC1(CC)CC(O)CN1C(=O)/C(C)=C1\N[C@@H](c2ccccc2)CC(C)(C)CN1NC.

What is the InChIKey of (2E)-1-(2,2-diethyl-4-hydroxypyrrolidin-1-yl)-2-[(4R)-6,6-dimethyl-1-(methylamino)-4-phenyl-1,3-diazepan-2-ylidene]propan-1-one?

The InChIKey is CRLDUQSHLKMIAJ-KPWMRTHFSA-N. The full InChI is InChI=1S/C25H40N4O2/c1-7-25(8-2)14-20(30)16-28(25)23(31)18(3)22-27-21(19-12-10-9-11-13-19)15-24(4,5)17-29(22)26-6/h9-13,20-21,26-27,30H,7-8,14-17H2,1-6H3/b22-18+/t20?,21-/m1/s1.

What are the key properties of (2E)-1-(2,2-diethyl-4-hydroxypyrrolidin-1-yl)-2-[(4R)-6,6-dimethyl-1-(methylamino)-4-phenyl-1,3-diazepan-2-ylidene]propan-1-one?

(2E)-1-(2,2-diethyl-4-hydroxypyrrolidin-1-yl)-2-[(4R)-6,6-dimethyl-1-(methylamino)-4-phenyl-1,3-diazepan-2-ylidene]propan-1-one has a molecular weight of 428.62 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-(2,2-diethyl-4-hydroxypyrrolidin-1-yl)-2-[(4R)-6,6-dimethyl-1-(methylamino)-4-phenyl-1,3-diazepan-2-ylidene]propan-1-one is sourced from PubChem (CID 129141261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).