1-[[1-[[4-(4-chlorocyclohex-3-en-1-yl)-3,3,4-trimethylpiperidin-1-yl]-hydroxymethyl]-2,2-dimethylcyclopropyl]amino]-2-methylbutane-1,2-diol

C25H45ClN2O3 — CID 143524773

About 1-[[1-[[4-(4-chlorocyclohex-3-en-1-yl)-3,3,4-trimethylpiperidin-1-yl]-hydroxymethyl]-2,2-dimethylcyclopropyl]amino]-2-methylbutane-1,2-diol

1-[[1-[[4-(4-chlorocyclohex-3-en-1-yl)-3,3,4-trimethylpiperidin-1-yl]-hydroxymethyl]-2,2-dimethylcyclopropyl]amino]-2-methylbutane-1,2-diol (PubChem CID 143524773) has the molecular formula C25H45ClN2O3 and a molecular weight of 457.10 g/mol. Its IUPAC name is 1-[[1-[[4-(4-chlorocyclohex-3-en-1-yl)-3,3,4-trimethylpiperidin-1-yl]-hydroxymethyl]-2,2-dimethylcyclopropyl]amino]-2-methylbutane-1,2-diol.

Molecular Properties

• Compound Name: 1-[[1-[[4-(4-chlorocyclohex-3-en-1-yl)-3,3,4-trimethylpiperidin-1-yl]-hydroxymethyl]-2,2-dimethylcyclopropyl]amino]-2-methylbutane-1,2-diol
• PubChem CID: 143524773
• Molecular Formula: C25H45ClN2O3
• Molecular Weight: 457.10 g/mol
• Exact Mass: 456.31
• IUPAC Name: 1-[[1-[[4-(4-chlorocyclohex-3-en-1-yl)-3,3,4-trimethylpiperidin-1-yl]-hydroxymethyl]-2,2-dimethylcyclopropyl]amino]-2-methylbutane-1,2-diol
• SMILES: CCC(C)(O)C(O)NC1(C(O)N2CCC(C)(C3CC=C(Cl)CC3)C(C)(C)C2)CC1(C)C
• InChI: InChI=1S/C25H45ClN2O3/c1-8-24(7,31)19(29)27-25(15-21(25,2)3)20(30)28-14-13-23(6,22(4,5)16-28)17-9-11-18(26)12-10-17/h11,17,19-20,27,29-31H,8-10,12-16H2,1-7H3
• InChIKey: GMCNLCMQZRGAAU-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 75.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.10
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[[4-(4-chlorocyclohex-3-en-1-yl)-3,3,4-trimethylpiperidin-1-yl]-hydroxymethyl]-2,2-dimethylcyclopropyl]amino]-2-methylbutane-1,2-diol?

The IUPAC name of 1-[[1-[[4-(4-chlorocyclohex-3-en-1-yl)-3,3,4-trimethylpiperidin-1-yl]-hydroxymethyl]-2,2-dimethylcyclopropyl]amino]-2-methylbutane-1,2-diol (CID 143524773) is 1-[[1-[[4-(4-chlorocyclohex-3-en-1-yl)-3,3,4-trimethylpiperidin-1-yl]-hydroxymethyl]-2,2-dimethylcyclopropyl]amino]-2-methylbutane-1,2-diol.

What is the SMILES notation for 1-[[1-[[4-(4-chlorocyclohex-3-en-1-yl)-3,3,4-trimethylpiperidin-1-yl]-hydroxymethyl]-2,2-dimethylcyclopropyl]amino]-2-methylbutane-1,2-diol?

The canonical SMILES for 1-[[1-[[4-(4-chlorocyclohex-3-en-1-yl)-3,3,4-trimethylpiperidin-1-yl]-hydroxymethyl]-2,2-dimethylcyclopropyl]amino]-2-methylbutane-1,2-diol is CCC(C)(O)C(O)NC1(C(O)N2CCC(C)(C3CC=C(Cl)CC3)C(C)(C)C2)CC1(C)C.

What is the InChIKey of 1-[[1-[[4-(4-chlorocyclohex-3-en-1-yl)-3,3,4-trimethylpiperidin-1-yl]-hydroxymethyl]-2,2-dimethylcyclopropyl]amino]-2-methylbutane-1,2-diol?

The InChIKey is GMCNLCMQZRGAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45ClN2O3/c1-8-24(7,31)19(29)27-25(15-21(25,2)3)20(30)28-14-13-23(6,22(4,5)16-28)17-9-11-18(26)12-10-17/h11,17,19-20,27,29-31H,8-10,12-16H2,1-7H3.

What are the key properties of 1-[[1-[[4-(4-chlorocyclohex-3-en-1-yl)-3,3,4-trimethylpiperidin-1-yl]-hydroxymethyl]-2,2-dimethylcyclopropyl]amino]-2-methylbutane-1,2-diol?

1-[[1-[[4-(4-chlorocyclohex-3-en-1-yl)-3,3,4-trimethylpiperidin-1-yl]-hydroxymethyl]-2,2-dimethylcyclopropyl]amino]-2-methylbutane-1,2-diol has a molecular weight of 457.10 g/mol, XLogP of 4.20, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[[4-(4-chlorocyclohex-3-en-1-yl)-3,3,4-trimethylpiperidin-1-yl]-hydroxymethyl]-2,2-dimethylcyclopropyl]amino]-2-methylbutane-1,2-diol is sourced from PubChem (CID 143524773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).