1-[(1R,2R,4S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)cyclopentyl]-3-(3,4,5-trimethoxyphenyl)urea

C34H52ClN3O5Si — CID 173206973

About 1-[(1R,2R,4S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)cyclopentyl]-3-(3,4,5-trimethoxyphenyl)urea

1-[(1R,2R,4S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)cyclopentyl]-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 173206973) has the molecular formula C34H52ClN3O5Si and a molecular weight of 646.35 g/mol. Its IUPAC name is 1-[(1R,2R,4S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)cyclopentyl]-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[(1R,2R,4S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)cyclopentyl]-3-(3,4,5-trimethoxyphenyl)urea
• PubChem CID: 173206973
• Molecular Formula: C34H52ClN3O5Si
• Molecular Weight: 646.35 g/mol
• Exact Mass: 645.34
• IUPAC Name: 1-[(1R,2R,4S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)cyclopentyl]-3-(3,4,5-trimethoxyphenyl)urea
• SMILES: COc1cc(NC(=O)N[C@@H]2C[C@H](C(O[SiH](C)C)C(C)(C)C)C[C@H]2N2CCC(Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC
• InChI: InChI=1S/C34H52ClN3O5Si/c1-34(2,3)32(43-44(7)8)24-18-27(37-33(39)36-26-20-29(40-4)31(42-6)30(21-26)41-5)28(19-24)38-15-13-23(14-16-38)17-22-9-11-25(35)12-10-22/h9-12,20-21,23-24,27-28,32,44H,13-19H2,1-8H3,(H2,36,37,39)/t24-,27+,28+,32?/m0/s1
• InChIKey: DFQFEKWNSSCZRP-DMPVSRAVSA-N
• XLogP: 7.00
• TPSA: 81.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.35
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)cyclopentyl]-3-(3,4,5-trimethoxyphenyl)urea?

The IUPAC name of 1-[(1R,2R,4S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)cyclopentyl]-3-(3,4,5-trimethoxyphenyl)urea (CID 173206973) is 1-[(1R,2R,4S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)cyclopentyl]-3-(3,4,5-trimethoxyphenyl)urea.

What is the SMILES notation for 1-[(1R,2R,4S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)cyclopentyl]-3-(3,4,5-trimethoxyphenyl)urea?

The canonical SMILES for 1-[(1R,2R,4S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)cyclopentyl]-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)N[C@@H]2C[C@H](C(O[SiH](C)C)C(C)(C)C)C[C@H]2N2CCC(Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC.

What is the InChIKey of 1-[(1R,2R,4S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)cyclopentyl]-3-(3,4,5-trimethoxyphenyl)urea?

The InChIKey is DFQFEKWNSSCZRP-DMPVSRAVSA-N. The full InChI is InChI=1S/C34H52ClN3O5Si/c1-34(2,3)32(43-44(7)8)24-18-27(37-33(39)36-26-20-29(40-4)31(42-6)30(21-26)41-5)28(19-24)38-15-13-23(14-16-38)17-22-9-11-25(35)12-10-22/h9-12,20-21,23-24,27-28,32,44H,13-19H2,1-8H3,(H2,36,37,39)/t24-,27+,28+,32?/m0/s1.

What are the key properties of 1-[(1R,2R,4S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)cyclopentyl]-3-(3,4,5-trimethoxyphenyl)urea?

1-[(1R,2R,4S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)cyclopentyl]-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 646.35 g/mol, XLogP of 7.00, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,2R,4S)-2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)cyclopentyl]-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 173206973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).