1-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea

C23H34N4O4 — CID 25317488

IUPAC1-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
SMILESO=C(NC1CCCCC1)N[C@H]1[C@H](O)[C@@H](N2CCN(c3ccccc3)CC2)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C23H34N4O4/c28-21-19(25-23(29)24-16-7-3-1-4-8-16)18-15-30-22(31-18)20(21)27-13-11-26(12-14-27)17-9-5-2-6-10-17/h2,5-6,9-10,16,18-22,28H,1,3-4,7-8,11-15H2,(H2,24,25,29)/t18-,19-,20-,21+,22-/m1/s1
InChIKeySIOOSZRPIRLATL-CSEOROSGSA-N
MW430.55 g/mol
LogP1.29
Rot. Bonds4

About 1-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea

1-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea (PubChem CID 25317488) has the molecular formula C23H34N4O4 and a molecular weight of 430.55 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
PubChem CID25317488
Molecular FormulaC23H34N4O4
Molecular Weight430.55 g/mol
Exact Mass430.26
IUPAC Name1-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
SMILESO=C(NC1CCCCC1)N[C@H]1[C@H](O)[C@@H](N2CCN(c3ccccc3)CC2)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C23H34N4O4/c28-21-19(25-23(29)24-16-7-3-1-4-8-16)18-15-30-22(31-18)20(21)27-13-11-26(12-14-27)17-9-5-2-6-10-17/h2,5-6,9-10,16,18-22,28H,1,3-4,7-8,11-15H2,(H2,24,25,29)/t18-,19-,20-,21+,22-/m1/s1
InChIKeySIOOSZRPIRLATL-CSEOROSGSA-N
XLogP1.29
TPSA86.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea?
The IUPAC name of 1-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea (CID 25317488) is 1-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea?
The canonical SMILES for 1-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea is O=C(NC1CCCCC1)N[C@H]1[C@H](O)[C@@H](N2CCN(c3ccccc3)CC2)[C@@H]2OC[C@H]1O2.
What is the InChIKey of 1-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea?
The InChIKey is SIOOSZRPIRLATL-CSEOROSGSA-N. The full InChI is InChI=1S/C23H34N4O4/c28-21-19(25-23(29)24-16-7-3-1-4-8-16)18-15-30-22(31-18)20(21)27-13-11-26(12-14-27)17-9-5-2-6-10-17/h2,5-6,9-10,16,18-22,28H,1,3-4,7-8,11-15H2,(H2,24,25,29)/t18-,19-,20-,21+,22-/m1/s1.
What are the key properties of 1-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea?
1-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea has a molecular weight of 430.55 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea is sourced from PubChem (CID 25317488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).