(1S,4R)-4-(4-benzhydrylpiperazin-4-ium-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C28H35N2O2+ — CID 7433014

IUPAC(1S,4R)-4-(4-benzhydrylpiperazin-4-ium-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@]2(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)CC[C@]1(C)C(=O)C2
InChIInChI=1S/C28H34N2O2/c1-26(2)27(3)14-15-28(26,20-23(27)31)25(32)30-18-16-29(17-19-30)24(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,24H,14-20H2,1-3H3/p+1/t27-,28+/m1/s1
InChIKeyAMVZYPJVGACDLQ-IZLXSDGUSA-O
MW431.60 g/mol
LogP3.29
Rot. Bonds4

About (1S,4R)-4-(4-benzhydrylpiperazin-4-ium-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

(1S,4R)-4-(4-benzhydrylpiperazin-4-ium-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 7433014) has the molecular formula C28H35N2O2+ and a molecular weight of 431.60 g/mol. Its IUPAC name is (1S,4R)-4-(4-benzhydrylpiperazin-4-ium-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4R)-4-(4-benzhydrylpiperazin-4-ium-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID7433014
Molecular FormulaC28H35N2O2+
Molecular Weight431.60 g/mol
Exact Mass431.27
IUPAC Name(1S,4R)-4-(4-benzhydrylpiperazin-4-ium-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@]2(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)CC[C@]1(C)C(=O)C2
InChIInChI=1S/C28H34N2O2/c1-26(2)27(3)14-15-28(26,20-23(27)31)25(32)30-18-16-29(17-19-30)24(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,24H,14-20H2,1-3H3/p+1/t27-,28+/m1/s1
InChIKeyAMVZYPJVGACDLQ-IZLXSDGUSA-O
XLogP3.29
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S,4R)-4-(4-benzhydrylpiperazin-4-ium-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-(4-benzhydrylpiperazin-4-ium-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4R)-4-(4-benzhydrylpiperazin-4-ium-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 7433014) is (1S,4R)-4-(4-benzhydrylpiperazin-4-ium-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4R)-4-(4-benzhydrylpiperazin-4-ium-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4R)-4-(4-benzhydrylpiperazin-4-ium-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC1(C)[C@@]2(C(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)CC[C@]1(C)C(=O)C2.
What is the InChIKey of (1S,4R)-4-(4-benzhydrylpiperazin-4-ium-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is AMVZYPJVGACDLQ-IZLXSDGUSA-O. The full InChI is InChI=1S/C28H34N2O2/c1-26(2)27(3)14-15-28(26,20-23(27)31)25(32)30-18-16-29(17-19-30)24(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,24H,14-20H2,1-3H3/p+1/t27-,28+/m1/s1.
What are the key properties of (1S,4R)-4-(4-benzhydrylpiperazin-4-ium-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
(1S,4R)-4-(4-benzhydrylpiperazin-4-ium-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 431.60 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-(4-benzhydrylpiperazin-4-ium-1-carbonyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 7433014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).