(2S)-1-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-cyclohex-3-en-1-ylpropane-1,2-diamine;methane;trihydrate

C28H56ClN3O3 — CID 161320893

About (2S)-1-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-cyclohex-3-en-1-ylpropane-1,2-diamine;methane;trihydrate

(2S)-1-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-cyclohex-3-en-1-ylpropane-1,2-diamine;methane;trihydrate (PubChem CID 161320893) has the molecular formula C28H56ClN3O3 and a molecular weight of 518.23 g/mol. Its IUPAC name is (2S)-1-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-cyclohex-3-en-1-ylpropane-1,2-diamine;methane;trihydrate.

Molecular Properties

• Compound Name: (2S)-1-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-cyclohex-3-en-1-ylpropane-1,2-diamine;methane;trihydrate
• PubChem CID: 161320893
• Molecular Formula: C28H56ClN3O3
• Molecular Weight: 518.23 g/mol
• Exact Mass: 517.40
• IUPAC Name: (2S)-1-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-cyclohex-3-en-1-ylpropane-1,2-diamine;methane;trihydrate
• SMILES: C.CC(C)[C@H](CN1CCC(C2C=CC(Cl)=CC2)C(C)(C)C1)NC[C@@H](N)CC1CC=CCC1.O.O.O
• InChI: InChI=1S/C27H46ClN3.CH4.3H2O/c1-20(2)26(30-17-24(29)16-21-8-6-5-7-9-21)18-31-15-14-25(27(3,4)19-31)22-10-12-23(28)13-11-22;;;;/h5-6,10,12-13,20-22,24-26,30H,7-9,11,14-19,29H2,1-4H3;1H4;3*1H2/t21?,22?,24-,25?,26-;;;;/m0..../s1
• InChIKey: VTPDIMGBKGEKDA-IRVSLTCFSA-N
• XLogP: 3.88
• TPSA: 135.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.23
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-cyclohex-3-en-1-ylpropane-1,2-diamine;methane;trihydrate?

The IUPAC name of (2S)-1-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-cyclohex-3-en-1-ylpropane-1,2-diamine;methane;trihydrate (CID 161320893) is (2S)-1-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-cyclohex-3-en-1-ylpropane-1,2-diamine;methane;trihydrate.

What is the SMILES notation for (2S)-1-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-cyclohex-3-en-1-ylpropane-1,2-diamine;methane;trihydrate?

The canonical SMILES for (2S)-1-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-cyclohex-3-en-1-ylpropane-1,2-diamine;methane;trihydrate is C.CC(C)[C@H](CN1CCC(C2C=CC(Cl)=CC2)C(C)(C)C1)NC[C@@H](N)CC1CC=CCC1.O.O.O.

What is the InChIKey of (2S)-1-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-cyclohex-3-en-1-ylpropane-1,2-diamine;methane;trihydrate?

The InChIKey is VTPDIMGBKGEKDA-IRVSLTCFSA-N. The full InChI is InChI=1S/C27H46ClN3.CH4.3H2O/c1-20(2)26(30-17-24(29)16-21-8-6-5-7-9-21)18-31-15-14-25(27(3,4)19-31)22-10-12-23(28)13-11-22;;;;/h5-6,10,12-13,20-22,24-26,30H,7-9,11,14-19,29H2,1-4H3;1H4;3*1H2/t21?,22?,24-,25?,26-;;;;/m0..../s1.

What are the key properties of (2S)-1-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-cyclohex-3-en-1-ylpropane-1,2-diamine;methane;trihydrate?

(2S)-1-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-cyclohex-3-en-1-ylpropane-1,2-diamine;methane;trihydrate has a molecular weight of 518.23 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-N-[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-3-cyclohex-3-en-1-ylpropane-1,2-diamine;methane;trihydrate is sourced from PubChem (CID 161320893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).