(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[(4-chloro-5-hydroxycyclohexa-1,5-dien-1-yl)-hydroxymethyl]amino]-3-methylbutan-1-one

C25H38Cl2N2O3 — CID 143524918

About (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[(4-chloro-5-hydroxycyclohexa-1,5-dien-1-yl)-hydroxymethyl]amino]-3-methylbutan-1-one

(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[(4-chloro-5-hydroxycyclohexa-1,5-dien-1-yl)-hydroxymethyl]amino]-3-methylbutan-1-one (PubChem CID 143524918) has the molecular formula C25H38Cl2N2O3 and a molecular weight of 485.50 g/mol. Its IUPAC name is (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[(4-chloro-5-hydroxycyclohexa-1,5-dien-1-yl)-hydroxymethyl]amino]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[(4-chloro-5-hydroxycyclohexa-1,5-dien-1-yl)-hydroxymethyl]amino]-3-methylbutan-1-one
• PubChem CID: 143524918
• Molecular Formula: C25H38Cl2N2O3
• Molecular Weight: 485.50 g/mol
• Exact Mass: 484.23
• IUPAC Name: (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[(4-chloro-5-hydroxycyclohexa-1,5-dien-1-yl)-hydroxymethyl]amino]-3-methylbutan-1-one
• SMILES: CC(C)[C@@H](NC(O)C1=CCC(Cl)C(O)=C1)C(=O)N1CC[C@H](C2CC=C(Cl)CC2)C(C)(C)C1
• InChI: InChI=1S/C25H38Cl2N2O3/c1-15(2)22(28-23(31)17-7-10-20(27)21(30)13-17)24(32)29-12-11-19(25(3,4)14-29)16-5-8-18(26)9-6-16/h7-8,13,15-16,19-20,22-23,28,30-31H,5-6,9-12,14H2,1-4H3/t16?,19-,20?,22-,23?/m1/s1
• InChIKey: VFPNRVHXBZOJIN-OBECQNLXSA-N
• XLogP: 5.10
• TPSA: 72.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.50
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[(4-chloro-5-hydroxycyclohexa-1,5-dien-1-yl)-hydroxymethyl]amino]-3-methylbutan-1-one?

The IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[(4-chloro-5-hydroxycyclohexa-1,5-dien-1-yl)-hydroxymethyl]amino]-3-methylbutan-1-one (CID 143524918) is (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[(4-chloro-5-hydroxycyclohexa-1,5-dien-1-yl)-hydroxymethyl]amino]-3-methylbutan-1-one.

What is the SMILES notation for (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[(4-chloro-5-hydroxycyclohexa-1,5-dien-1-yl)-hydroxymethyl]amino]-3-methylbutan-1-one?

The canonical SMILES for (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[(4-chloro-5-hydroxycyclohexa-1,5-dien-1-yl)-hydroxymethyl]amino]-3-methylbutan-1-one is CC(C)[C@@H](NC(O)C1=CCC(Cl)C(O)=C1)C(=O)N1CC[C@H](C2CC=C(Cl)CC2)C(C)(C)C1.

What is the InChIKey of (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[(4-chloro-5-hydroxycyclohexa-1,5-dien-1-yl)-hydroxymethyl]amino]-3-methylbutan-1-one?

The InChIKey is VFPNRVHXBZOJIN-OBECQNLXSA-N. The full InChI is InChI=1S/C25H38Cl2N2O3/c1-15(2)22(28-23(31)17-7-10-20(27)21(30)13-17)24(32)29-12-11-19(25(3,4)14-29)16-5-8-18(26)9-6-16/h7-8,13,15-16,19-20,22-23,28,30-31H,5-6,9-12,14H2,1-4H3/t16?,19-,20?,22-,23?/m1/s1.

What are the key properties of (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[(4-chloro-5-hydroxycyclohexa-1,5-dien-1-yl)-hydroxymethyl]amino]-3-methylbutan-1-one?

(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[(4-chloro-5-hydroxycyclohexa-1,5-dien-1-yl)-hydroxymethyl]amino]-3-methylbutan-1-one has a molecular weight of 485.50 g/mol, XLogP of 5.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-2-[[(4-chloro-5-hydroxycyclohexa-1,5-dien-1-yl)-hydroxymethyl]amino]-3-methylbutan-1-one is sourced from PubChem (CID 143524918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).