1-[(3R,6R)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3,4-dichlorophenyl)-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea

C26H32Cl2N4O2 — CID 89246805

About 1-[(3R,6R)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3,4-dichlorophenyl)-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea

1-[(3R,6R)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3,4-dichlorophenyl)-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea (PubChem CID 89246805) has the molecular formula C26H32Cl2N4O2 and a molecular weight of 503.47 g/mol. Its IUPAC name is 1-[(3R,6R)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3,4-dichlorophenyl)-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-[(3R,6R)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3,4-dichlorophenyl)-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea
• PubChem CID: 89246805
• Molecular Formula: C26H32Cl2N4O2
• Molecular Weight: 503.47 g/mol
• Exact Mass: 502.19
• IUPAC Name: 1-[(3R,6R)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3,4-dichlorophenyl)-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea
• SMILES: Nc1cccc([C@@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(Cl)c(Cl)c4)CC2C3)c1
• InChI: InChI=1S/C26H32Cl2N4O2/c27-23-5-4-20(14-24(23)28)30-25(34)32(11-10-31-9-7-22(33)16-31)21-6-8-26(15-18(26)13-21)17-2-1-3-19(29)12-17/h1-5,12,14,18,21-22,33H,6-11,13,15-16,29H2,(H,30,34)/t18?,21-,22-,26+/m1/s1
• InChIKey: VLYPBTOSODSLKZ-FVZROKBBSA-N
• XLogP: 4.99
• TPSA: 81.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.47
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,6R)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3,4-dichlorophenyl)-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea?

The IUPAC name of 1-[(3R,6R)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3,4-dichlorophenyl)-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea (CID 89246805) is 1-[(3R,6R)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3,4-dichlorophenyl)-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea.

What is the SMILES notation for 1-[(3R,6R)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3,4-dichlorophenyl)-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea?

The canonical SMILES for 1-[(3R,6R)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3,4-dichlorophenyl)-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea is Nc1cccc([C@@]23CC[C@@H](N(CCN4CC[C@@H](O)C4)C(=O)Nc4ccc(Cl)c(Cl)c4)CC2C3)c1.

What is the InChIKey of 1-[(3R,6R)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3,4-dichlorophenyl)-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea?

The InChIKey is VLYPBTOSODSLKZ-FVZROKBBSA-N. The full InChI is InChI=1S/C26H32Cl2N4O2/c27-23-5-4-20(14-24(23)28)30-25(34)32(11-10-31-9-7-22(33)16-31)21-6-8-26(15-18(26)13-21)17-2-1-3-19(29)12-17/h1-5,12,14,18,21-22,33H,6-11,13,15-16,29H2,(H,30,34)/t18?,21-,22-,26+/m1/s1.

What are the key properties of 1-[(3R,6R)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3,4-dichlorophenyl)-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea?

1-[(3R,6R)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3,4-dichlorophenyl)-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea has a molecular weight of 503.47 g/mol, XLogP of 4.99, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,6R)-6-(3-aminophenyl)-3-bicyclo[4.1.0]heptanyl]-3-(3,4-dichlorophenyl)-1-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethyl]urea is sourced from PubChem (CID 89246805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).