1-(1-adamantyl)-3-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

About 1-(1-adamantyl)-3-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea

1-(1-adamantyl)-3-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (PubChem CID 3329603) has the molecular formula C44H55N3O4 and a molecular weight of 689.94 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

Molecular Properties

Compound Name	1-(1-adamantyl)-3-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
PubChem CID	3329603
Molecular Formula	C44H55N3O4
Molecular Weight	689.94 g/mol
Exact Mass	689.42
IUPAC Name	1-(1-adamantyl)-3-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea
SMILES	C=CCN(CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3ccccc3CNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O1)C1CCCC1
InChI	InChI=1S/C44H55N3O4/c1-2-19-47(38-8-4-5-9-38)28-39-23-41(35-13-11-30(29-48)12-14-35)51-42(50-39)36-17-15-34(16-18-36)40-10-6-3-7-37(40)27-45-43(49)46-44-24-31-20-32(25-44)22-33(21-31)26-44/h2-3,6-7,10-18,31-33,38-39,41-42,48H,1,4-5,8-9,19-29H2,(H2,45,46,49)
InChIKey	BYHBVVGVKBZUAV-UHFFFAOYSA-N
XLogP	8.59
TPSA	83.06 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	12
Heavy Atoms	51
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.94
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

The IUPAC name of 1-(1-adamantyl)-3-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea (CID 3329603) is 1-(1-adamantyl)-3-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea.

What is the SMILES notation for 1-(1-adamantyl)-3-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

The canonical SMILES for 1-(1-adamantyl)-3-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is C=CCN(CC1CC(c2ccc(CO)cc2)OC(c2ccc(-c3ccccc3CNC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)O1)C1CCCC1.

What is the InChIKey of 1-(1-adamantyl)-3-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

The InChIKey is BYHBVVGVKBZUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55N3O4/c1-2-19-47(38-8-4-5-9-38)28-39-23-41(35-13-11-30(29-48)12-14-35)51-42(50-39)36-17-15-34(16-18-36)40-10-6-3-7-37(40)27-45-43(49)46-44-24-31-20-32(25-44)22-33(21-31)26-44/h2-3,6-7,10-18,31-33,38-39,41-42,48H,1,4-5,8-9,19-29H2,(H2,45,46,49).

What are the key properties of 1-(1-adamantyl)-3-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea?

1-(1-adamantyl)-3-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea has a molecular weight of 689.94 g/mol, XLogP of 8.59, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-3-[[2-[4-[4-[[cyclopentyl(prop-2-enyl)amino]methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]urea is sourced from PubChem (CID 3329603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).