1-(cyclohexylmethyl)-1-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-pentylurea

C28H45N3O2 — CID 67184131

IUPAC1-(cyclohexylmethyl)-1-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-pentylurea
SMILESCCCCCNC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)CC1CCCCC1
InChIInChI=1S/C28H45N3O2/c1-2-3-7-15-29-28(33)30(21-22-9-5-4-6-10-22)16-17-31-25-13-14-26(31)19-24(18-25)23-11-8-12-27(32)20-23/h8,11-12,20,22,24-26,32H,2-7,9-10,13-19,21H2,1H3,(H,29,33)/t24?,25-,26+
InChIKeyDYQFMFXPHQIZNH-NXMIGULDSA-N
MW455.69 g/mol
LogP5.88
Rot. Bonds10

About 1-(cyclohexylmethyl)-1-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-pentylurea

1-(cyclohexylmethyl)-1-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-pentylurea (PubChem CID 67184131) has the molecular formula C28H45N3O2 and a molecular weight of 455.69 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-1-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-pentylurea.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-1-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-pentylurea
PubChem CID67184131
Molecular FormulaC28H45N3O2
Molecular Weight455.69 g/mol
Exact Mass455.35
IUPAC Name1-(cyclohexylmethyl)-1-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-pentylurea
SMILESCCCCCNC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)CC1CCCCC1
InChIInChI=1S/C28H45N3O2/c1-2-3-7-15-29-28(33)30(21-22-9-5-4-6-10-22)16-17-31-25-13-14-26(31)19-24(18-25)23-11-8-12-27(32)20-23/h8,11-12,20,22,24-26,32H,2-7,9-10,13-19,21H2,1H3,(H,29,33)/t24?,25-,26+
InChIKeyDYQFMFXPHQIZNH-NXMIGULDSA-N
XLogP5.88
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.69
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(cyclohexylmethyl)-1-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-pentylurea 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-(cyclohexylmethyl)-1-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-pentylurea?
The IUPAC name of 1-(cyclohexylmethyl)-1-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-pentylurea (CID 67184131) is 1-(cyclohexylmethyl)-1-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-pentylurea.
What is the SMILES notation for 1-(cyclohexylmethyl)-1-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-pentylurea?
The canonical SMILES for 1-(cyclohexylmethyl)-1-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-pentylurea is CCCCCNC(=O)N(CCN1[C@@H]2CC[C@H]1CC(c1cccc(O)c1)C2)CC1CCCCC1.
What is the InChIKey of 1-(cyclohexylmethyl)-1-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-pentylurea?
The InChIKey is DYQFMFXPHQIZNH-NXMIGULDSA-N. The full InChI is InChI=1S/C28H45N3O2/c1-2-3-7-15-29-28(33)30(21-22-9-5-4-6-10-22)16-17-31-25-13-14-26(31)19-24(18-25)23-11-8-12-27(32)20-23/h8,11-12,20,22,24-26,32H,2-7,9-10,13-19,21H2,1H3,(H,29,33)/t24?,25-,26+.
What are the key properties of 1-(cyclohexylmethyl)-1-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-pentylurea?
1-(cyclohexylmethyl)-1-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-pentylurea has a molecular weight of 455.69 g/mol, XLogP of 5.88, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-1-[2-[(1R,5S)-3-(3-hydroxyphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-3-pentylurea is sourced from PubChem (CID 67184131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).