4-(4-chloro-3-methoxycyclohexa-1,5-dien-1-yl)-1-[(2R)-2-[(3-hydroxycyclohexa-2,4-dien-1-yl)methylamino]-3-methylbutyl]-3,3-dimethylpiperidin-4-ol

C26H41ClN2O3 — CID 58458102

About 4-(4-chloro-3-methoxycyclohexa-1,5-dien-1-yl)-1-[(2R)-2-[(3-hydroxycyclohexa-2,4-dien-1-yl)methylamino]-3-methylbutyl]-3,3-dimethylpiperidin-4-ol

4-(4-chloro-3-methoxycyclohexa-1,5-dien-1-yl)-1-[(2R)-2-[(3-hydroxycyclohexa-2,4-dien-1-yl)methylamino]-3-methylbutyl]-3,3-dimethylpiperidin-4-ol (PubChem CID 58458102) has the molecular formula C26H41ClN2O3 and a molecular weight of 465.08 g/mol. Its IUPAC name is 4-(4-chloro-3-methoxycyclohexa-1,5-dien-1-yl)-1-[(2R)-2-[(3-hydroxycyclohexa-2,4-dien-1-yl)methylamino]-3-methylbutyl]-3,3-dimethylpiperidin-4-ol.

Molecular Properties

• Compound Name: 4-(4-chloro-3-methoxycyclohexa-1,5-dien-1-yl)-1-[(2R)-2-[(3-hydroxycyclohexa-2,4-dien-1-yl)methylamino]-3-methylbutyl]-3,3-dimethylpiperidin-4-ol
• PubChem CID: 58458102
• Molecular Formula: C26H41ClN2O3
• Molecular Weight: 465.08 g/mol
• Exact Mass: 464.28
• IUPAC Name: 4-(4-chloro-3-methoxycyclohexa-1,5-dien-1-yl)-1-[(2R)-2-[(3-hydroxycyclohexa-2,4-dien-1-yl)methylamino]-3-methylbutyl]-3,3-dimethylpiperidin-4-ol
• SMILES: COC1C=C(C2(O)CCN(C[C@H](NCC3C=C(O)C=CC3)C(C)C)CC2(C)C)C=CC1Cl
• InChI: InChI=1S/C26H41ClN2O3/c1-18(2)23(28-15-19-7-6-8-21(30)13-19)16-29-12-11-26(31,25(3,4)17-29)20-9-10-22(27)24(14-20)32-5/h6,8-10,13-14,18-19,22-24,28,30-31H,7,11-12,15-17H2,1-5H3/t19?,22?,23-,24?,26?/m0/s1
• InChIKey: DDDVAXPPKSNKRT-GXCNYPSPSA-N
• XLogP: 4.20
• TPSA: 64.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.08
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methoxycyclohexa-1,5-dien-1-yl)-1-[(2R)-2-[(3-hydroxycyclohexa-2,4-dien-1-yl)methylamino]-3-methylbutyl]-3,3-dimethylpiperidin-4-ol?

The IUPAC name of 4-(4-chloro-3-methoxycyclohexa-1,5-dien-1-yl)-1-[(2R)-2-[(3-hydroxycyclohexa-2,4-dien-1-yl)methylamino]-3-methylbutyl]-3,3-dimethylpiperidin-4-ol (CID 58458102) is 4-(4-chloro-3-methoxycyclohexa-1,5-dien-1-yl)-1-[(2R)-2-[(3-hydroxycyclohexa-2,4-dien-1-yl)methylamino]-3-methylbutyl]-3,3-dimethylpiperidin-4-ol.

What is the SMILES notation for 4-(4-chloro-3-methoxycyclohexa-1,5-dien-1-yl)-1-[(2R)-2-[(3-hydroxycyclohexa-2,4-dien-1-yl)methylamino]-3-methylbutyl]-3,3-dimethylpiperidin-4-ol?

The canonical SMILES for 4-(4-chloro-3-methoxycyclohexa-1,5-dien-1-yl)-1-[(2R)-2-[(3-hydroxycyclohexa-2,4-dien-1-yl)methylamino]-3-methylbutyl]-3,3-dimethylpiperidin-4-ol is COC1C=C(C2(O)CCN(C[C@H](NCC3C=C(O)C=CC3)C(C)C)CC2(C)C)C=CC1Cl.

What is the InChIKey of 4-(4-chloro-3-methoxycyclohexa-1,5-dien-1-yl)-1-[(2R)-2-[(3-hydroxycyclohexa-2,4-dien-1-yl)methylamino]-3-methylbutyl]-3,3-dimethylpiperidin-4-ol?

The InChIKey is DDDVAXPPKSNKRT-GXCNYPSPSA-N. The full InChI is InChI=1S/C26H41ClN2O3/c1-18(2)23(28-15-19-7-6-8-21(30)13-19)16-29-12-11-26(31,25(3,4)17-29)20-9-10-22(27)24(14-20)32-5/h6,8-10,13-14,18-19,22-24,28,30-31H,7,11-12,15-17H2,1-5H3/t19?,22?,23-,24?,26?/m0/s1.

What are the key properties of 4-(4-chloro-3-methoxycyclohexa-1,5-dien-1-yl)-1-[(2R)-2-[(3-hydroxycyclohexa-2,4-dien-1-yl)methylamino]-3-methylbutyl]-3,3-dimethylpiperidin-4-ol?

4-(4-chloro-3-methoxycyclohexa-1,5-dien-1-yl)-1-[(2R)-2-[(3-hydroxycyclohexa-2,4-dien-1-yl)methylamino]-3-methylbutyl]-3,3-dimethylpiperidin-4-ol has a molecular weight of 465.08 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chloro-3-methoxycyclohexa-1,5-dien-1-yl)-1-[(2R)-2-[(3-hydroxycyclohexa-2,4-dien-1-yl)methylamino]-3-methylbutyl]-3,3-dimethylpiperidin-4-ol is sourced from PubChem (CID 58458102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).