[4-[(2R,4S,6R)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[cyclopentyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol

C33H40N2O3 — CID 6700420

About [4-[(2R,4S,6R)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[cyclopentyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol

[4-[(2R,4S,6R)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[cyclopentyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol (PubChem CID 6700420) has the molecular formula C33H40N2O3 and a molecular weight of 512.69 g/mol. Its IUPAC name is [4-[(2R,4S,6R)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[cyclopentyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol.

Molecular Properties

• Compound Name: [4-[(2R,4S,6R)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[cyclopentyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol
• PubChem CID: 6700420
• Molecular Formula: C33H40N2O3
• Molecular Weight: 512.69 g/mol
• Exact Mass: 512.30
• IUPAC Name: [4-[(2R,4S,6R)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[cyclopentyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol
• SMILES: C=CCN(C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(-c3cccc(CN)c3)cc2)O1)C1CCCC1
• InChI: InChI=1S/C33H40N2O3/c1-2-18-35(30-8-3-4-9-30)22-31-20-32(27-12-10-24(23-36)11-13-27)38-33(37-31)28-16-14-26(15-17-28)29-7-5-6-25(19-29)21-34/h2,5-7,10-17,19,30-33,36H,1,3-4,8-9,18,20-23,34H2/t31-,32+,33+/m1/s1
• InChIKey: DKPOFASIADMSLI-CEUYOYMZSA-N
• XLogP: 6.28
• TPSA: 67.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.69
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2R,4S,6R)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[cyclopentyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol?

The IUPAC name of [4-[(2R,4S,6R)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[cyclopentyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol (CID 6700420) is [4-[(2R,4S,6R)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[cyclopentyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol.

What is the SMILES notation for [4-[(2R,4S,6R)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[cyclopentyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol?

The canonical SMILES for [4-[(2R,4S,6R)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[cyclopentyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol is C=CCN(C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(-c3cccc(CN)c3)cc2)O1)C1CCCC1.

What is the InChIKey of [4-[(2R,4S,6R)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[cyclopentyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol?

The InChIKey is DKPOFASIADMSLI-CEUYOYMZSA-N. The full InChI is InChI=1S/C33H40N2O3/c1-2-18-35(30-8-3-4-9-30)22-31-20-32(27-12-10-24(23-36)11-13-27)38-33(37-31)28-16-14-26(15-17-28)29-7-5-6-25(19-29)21-34/h2,5-7,10-17,19,30-33,36H,1,3-4,8-9,18,20-23,34H2/t31-,32+,33+/m1/s1.

What are the key properties of [4-[(2R,4S,6R)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[cyclopentyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol?

[4-[(2R,4S,6R)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[cyclopentyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol has a molecular weight of 512.69 g/mol, XLogP of 6.28, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2R,4S,6R)-2-[4-[3-(aminomethyl)phenyl]phenyl]-6-[[cyclopentyl(prop-2-enyl)amino]methyl]-1,3-dioxan-4-yl]phenyl]methanol is sourced from PubChem (CID 6700420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).