(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[3-(2,3,4,5-tetrahydro-1H-indol-3-yl)propyl]butan-2-amine;methane;trihydrate

C30H58ClN3O3 — CID 160929430

About (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[3-(2,3,4,5-tetrahydro-1H-indol-3-yl)propyl]butan-2-amine;methane;trihydrate

(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[3-(2,3,4,5-tetrahydro-1H-indol-3-yl)propyl]butan-2-amine;methane;trihydrate (PubChem CID 160929430) has the molecular formula C30H58ClN3O3 and a molecular weight of 544.27 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[3-(2,3,4,5-tetrahydro-1H-indol-3-yl)propyl]butan-2-amine;methane;trihydrate.

Molecular Properties

• Compound Name: (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[3-(2,3,4,5-tetrahydro-1H-indol-3-yl)propyl]butan-2-amine;methane;trihydrate
• PubChem CID: 160929430
• Molecular Formula: C30H58ClN3O3
• Molecular Weight: 544.27 g/mol
• Exact Mass: 543.42
• IUPAC Name: (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[3-(2,3,4,5-tetrahydro-1H-indol-3-yl)propyl]butan-2-amine;methane;trihydrate
• SMILES: C.CC(C)[C@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)NCCCC1CNC2=C1CCC=C2.O.O.O
• InChI: InChI=1S/C29H48ClN3.CH4.3H2O/c1-21(2)28(31-16-7-8-23-18-32-27-10-6-5-9-25(23)27)19-33-17-15-26(29(3,4)20-33)22-11-13-24(30)14-12-22;;;;/h6,10,13,21-23,26,28,31-32H,5,7-9,11-12,14-20H2,1-4H3;1H4;3*1H2/t22?,23?,26?,28-;;;;/m0..../s1
• InChIKey: KRHXOPQRINMCRD-YDSVCDPMSA-N
• XLogP: 4.64
• TPSA: 121.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.27
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[3-(2,3,4,5-tetrahydro-1H-indol-3-yl)propyl]butan-2-amine;methane;trihydrate?

The IUPAC name of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[3-(2,3,4,5-tetrahydro-1H-indol-3-yl)propyl]butan-2-amine;methane;trihydrate (CID 160929430) is (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[3-(2,3,4,5-tetrahydro-1H-indol-3-yl)propyl]butan-2-amine;methane;trihydrate.

What is the SMILES notation for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[3-(2,3,4,5-tetrahydro-1H-indol-3-yl)propyl]butan-2-amine;methane;trihydrate?

The canonical SMILES for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[3-(2,3,4,5-tetrahydro-1H-indol-3-yl)propyl]butan-2-amine;methane;trihydrate is C.CC(C)[C@H](CN1CCC(C2CC=C(Cl)CC2)C(C)(C)C1)NCCCC1CNC2=C1CCC=C2.O.O.O.

What is the InChIKey of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[3-(2,3,4,5-tetrahydro-1H-indol-3-yl)propyl]butan-2-amine;methane;trihydrate?

The InChIKey is KRHXOPQRINMCRD-YDSVCDPMSA-N. The full InChI is InChI=1S/C29H48ClN3.CH4.3H2O/c1-21(2)28(31-16-7-8-23-18-32-27-10-6-5-9-25(23)27)19-33-17-15-26(29(3,4)20-33)22-11-13-24(30)14-12-22;;;;/h6,10,13,21-23,26,28,31-32H,5,7-9,11-12,14-20H2,1-4H3;1H4;3*1H2/t22?,23?,26?,28-;;;;/m0..../s1.

What are the key properties of (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[3-(2,3,4,5-tetrahydro-1H-indol-3-yl)propyl]butan-2-amine;methane;trihydrate?

(2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[3-(2,3,4,5-tetrahydro-1H-indol-3-yl)propyl]butan-2-amine;methane;trihydrate has a molecular weight of 544.27 g/mol, XLogP of 4.64, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[3-(2,3,4,5-tetrahydro-1H-indol-3-yl)propyl]butan-2-amine;methane;trihydrate is sourced from PubChem (CID 160929430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).