(3S)-4-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]butan-2-ol

C26H43ClN2O2 — CID 58457742

About (3S)-4-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]butan-2-ol

(3S)-4-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]butan-2-ol (PubChem CID 58457742) has the molecular formula C26H43ClN2O2 and a molecular weight of 451.10 g/mol. Its IUPAC name is (3S)-4-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]butan-2-ol.

Molecular Properties

• Compound Name: (3S)-4-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]butan-2-ol
• PubChem CID: 58457742
• Molecular Formula: C26H43ClN2O2
• Molecular Weight: 451.10 g/mol
• Exact Mass: 450.30
• IUPAC Name: (3S)-4-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]butan-2-ol
• SMILES: COCC1=CC(CN[C@@H](CN2CCC(C3CC=C(Cl)CC3)C(C)(C)C2)C(C)O)=CCC1
• InChI: InChI=1S/C26H43ClN2O2/c1-19(30)25(28-15-20-6-5-7-21(14-20)17-31-4)16-29-13-12-24(26(2,3)18-29)22-8-10-23(27)11-9-22/h6,10,14,19,22,24-25,28,30H,5,7-9,11-13,15-18H2,1-4H3/t19?,22?,24?,25-/m0/s1
• InChIKey: PUUZTOLVWOOCBZ-QTFVSKFQSA-N
• XLogP: 4.89
• TPSA: 44.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.10
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]butan-2-ol?

The IUPAC name of (3S)-4-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]butan-2-ol (CID 58457742) is (3S)-4-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]butan-2-ol.

What is the SMILES notation for (3S)-4-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]butan-2-ol?

The canonical SMILES for (3S)-4-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]butan-2-ol is COCC1=CC(CN[C@@H](CN2CCC(C3CC=C(Cl)CC3)C(C)(C)C2)C(C)O)=CCC1.

What is the InChIKey of (3S)-4-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]butan-2-ol?

The InChIKey is PUUZTOLVWOOCBZ-QTFVSKFQSA-N. The full InChI is InChI=1S/C26H43ClN2O2/c1-19(30)25(28-15-20-6-5-7-21(14-20)17-31-4)16-29-13-12-24(26(2,3)18-29)22-8-10-23(27)11-9-22/h6,10,14,19,22,24-25,28,30H,5,7-9,11-13,15-18H2,1-4H3/t19?,22?,24?,25-/m0/s1.

What are the key properties of (3S)-4-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]butan-2-ol?

(3S)-4-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]butan-2-ol has a molecular weight of 451.10 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-[[5-(methoxymethyl)cyclohexa-1,5-dien-1-yl]methylamino]butan-2-ol is sourced from PubChem (CID 58457742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).