1-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea

C25H33N3O3 — CID 154863323

About 1-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea

1-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 154863323) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 1-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
• PubChem CID: 154863323
• Molecular Formula: C25H33N3O3
• Molecular Weight: 423.56 g/mol
• Exact Mass: 423.25
• IUPAC Name: 1-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
• SMILES: COc1cccc(N2CCC(CNC(=O)NCC3(O)C4C5CC6C7C5CC4C7C63)C2)c1
• InChI: InChI=1S/C25H33N3O3/c1-31-15-4-2-3-14(7-15)28-6-5-13(11-28)10-26-24(29)27-12-25(30)22-17-9-18-20-16(17)8-19(22)21(20)23(18)25/h2-4,7,13,16-23,30H,5-6,8-12H2,1H3,(H2,26,27,29)
• InChIKey: LNVOKVLDVYDMBI-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 73.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.56
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea?

The IUPAC name of 1-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea (CID 154863323) is 1-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea.

What is the SMILES notation for 1-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea?

The canonical SMILES for 1-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea is COc1cccc(N2CCC(CNC(=O)NCC3(O)C4C5CC6C7C5CC4C7C63)C2)c1.

What is the InChIKey of 1-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea?

The InChIKey is LNVOKVLDVYDMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-31-15-4-2-3-14(7-15)28-6-5-13(11-28)10-26-24(29)27-12-25(30)22-17-9-18-20-16(17)8-19(22)21(20)23(18)25/h2-4,7,13,16-23,30H,5-6,8-12H2,1H3,(H2,26,27,29).

What are the key properties of 1-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea?

1-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 423.56 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8-hydroxy-8-pentacyclo[5.4.0.02,6.03,10.05,9]undecanyl)methyl]-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 154863323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).