1-[(1S,2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea

C26H28Cl2N4O — CID 10195667

IUPAC1-[(1S,2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
SMILESN#Cc1ccc([C@]23CC[C@@H](N(CCN4CCCC4)C(=O)Nc4cc(Cl)cc(Cl)c4)[C@H]2C3)cc1
InChIInChI=1S/C26H28Cl2N4O/c27-20-13-21(28)15-22(14-20)30-25(33)32(12-11-31-9-1-2-10-31)24-7-8-26(16-23(24)26)19-5-3-18(17-29)4-6-19/h3-6,13-15,23-24H,1-2,7-12,16H2,(H,30,33)/t23-,24-,26-/m1/s1
InChIKeyBJNIDUIQWUGXOW-DGWZTRNLSA-N
MW483.44 g/mol
LogP5.92
Rot. Bonds6

About 1-[(1S,2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea

1-[(1S,2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 10195667) has the molecular formula C26H28Cl2N4O and a molecular weight of 483.44 g/mol. Its IUPAC name is 1-[(1S,2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1-[(1S,2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
PubChem CID10195667
Molecular FormulaC26H28Cl2N4O
Molecular Weight483.44 g/mol
Exact Mass482.16
IUPAC Name1-[(1S,2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea
SMILESN#Cc1ccc([C@]23CC[C@@H](N(CCN4CCCC4)C(=O)Nc4cc(Cl)cc(Cl)c4)[C@H]2C3)cc1
InChIInChI=1S/C26H28Cl2N4O/c27-20-13-21(28)15-22(14-20)30-25(33)32(12-11-31-9-1-2-10-31)24-7-8-26(16-23(24)26)19-5-3-18(17-29)4-6-19/h3-6,13-15,23-24H,1-2,7-12,16H2,(H,30,33)/t23-,24-,26-/m1/s1
InChIKeyBJNIDUIQWUGXOW-DGWZTRNLSA-N
XLogP5.92
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.44
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1-[(1S,2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea (CID 10195667) is 1-[(1S,2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1-[(1S,2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1-[(1S,2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea is N#Cc1ccc([C@]23CC[C@@H](N(CCN4CCCC4)C(=O)Nc4cc(Cl)cc(Cl)c4)[C@H]2C3)cc1.
What is the InChIKey of 1-[(1S,2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is BJNIDUIQWUGXOW-DGWZTRNLSA-N. The full InChI is InChI=1S/C26H28Cl2N4O/c27-20-13-21(28)15-22(14-20)30-25(33)32(12-11-31-9-1-2-10-31)24-7-8-26(16-23(24)26)19-5-3-18(17-29)4-6-19/h3-6,13-15,23-24H,1-2,7-12,16H2,(H,30,33)/t23-,24-,26-/m1/s1.
What are the key properties of 1-[(1S,2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
1-[(1S,2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 483.44 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,5S)-5-(4-cyanophenyl)-2-bicyclo[3.1.0]hexanyl]-3-(3,5-dichlorophenyl)-1-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 10195667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).