1-[(3S)-3-[5-chloro-4-[4-[4-(5-chloro-1H-imidazol-4-yl)phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylhex-5-en-1-one

C30H29Cl2N5O — CID 134571106

IUPAC1-[(3S)-3-[5-chloro-4-[4-[4-(5-chloro-1H-imidazol-4-yl)phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylhex-5-en-1-one
SMILESC=CCC(C)CC(=O)N1C2CC2C[C@H]1c1nc(-c2ccc(-c3ccc(-c4nc[nH]c4Cl)cc3)cc2)c(Cl)[nH]1
InChIInChI=1S/C30H29Cl2N5O/c1-3-4-17(2)13-25(38)37-23-14-22(23)15-24(37)30-35-27(29(32)36-30)21-11-7-19(8-12-21)18-5-9-20(10-6-18)26-28(31)34-16-33-26/h3,5-12,16-17,22-24H,1,4,13-15H2,2H3,(H,33,34)(H,35,36)/t17?,22?,23?,24-/m0/s1
InChIKeyLVIGGOIYBUPFQW-TVYMIDSKSA-N
MW546.50 g/mol
LogP7.70
Rot. Bonds8

About 1-[(3S)-3-[5-chloro-4-[4-[4-(5-chloro-1H-imidazol-4-yl)phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylhex-5-en-1-one

1-[(3S)-3-[5-chloro-4-[4-[4-(5-chloro-1H-imidazol-4-yl)phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylhex-5-en-1-one (PubChem CID 134571106) has the molecular formula C30H29Cl2N5O and a molecular weight of 546.50 g/mol. Its IUPAC name is 1-[(3S)-3-[5-chloro-4-[4-[4-(5-chloro-1H-imidazol-4-yl)phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylhex-5-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[5-chloro-4-[4-[4-(5-chloro-1H-imidazol-4-yl)phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylhex-5-en-1-one
PubChem CID134571106
Molecular FormulaC30H29Cl2N5O
Molecular Weight546.50 g/mol
Exact Mass545.17
IUPAC Name1-[(3S)-3-[5-chloro-4-[4-[4-(5-chloro-1H-imidazol-4-yl)phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylhex-5-en-1-one
SMILESC=CCC(C)CC(=O)N1C2CC2C[C@H]1c1nc(-c2ccc(-c3ccc(-c4nc[nH]c4Cl)cc3)cc2)c(Cl)[nH]1
InChIInChI=1S/C30H29Cl2N5O/c1-3-4-17(2)13-25(38)37-23-14-22(23)15-24(37)30-35-27(29(32)36-30)21-11-7-19(8-12-21)18-5-9-20(10-6-18)26-28(31)34-16-33-26/h3,5-12,16-17,22-24H,1,4,13-15H2,2H3,(H,33,34)(H,35,36)/t17?,22?,23?,24-/m0/s1
InChIKeyLVIGGOIYBUPFQW-TVYMIDSKSA-N
XLogP7.70
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.50
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[5-chloro-4-[4-[4-(5-chloro-1H-imidazol-4-yl)phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylhex-5-en-1-one?
The IUPAC name of 1-[(3S)-3-[5-chloro-4-[4-[4-(5-chloro-1H-imidazol-4-yl)phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylhex-5-en-1-one (CID 134571106) is 1-[(3S)-3-[5-chloro-4-[4-[4-(5-chloro-1H-imidazol-4-yl)phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylhex-5-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[5-chloro-4-[4-[4-(5-chloro-1H-imidazol-4-yl)phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylhex-5-en-1-one?
The canonical SMILES for 1-[(3S)-3-[5-chloro-4-[4-[4-(5-chloro-1H-imidazol-4-yl)phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylhex-5-en-1-one is C=CCC(C)CC(=O)N1C2CC2C[C@H]1c1nc(-c2ccc(-c3ccc(-c4nc[nH]c4Cl)cc3)cc2)c(Cl)[nH]1.
What is the InChIKey of 1-[(3S)-3-[5-chloro-4-[4-[4-(5-chloro-1H-imidazol-4-yl)phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylhex-5-en-1-one?
The InChIKey is LVIGGOIYBUPFQW-TVYMIDSKSA-N. The full InChI is InChI=1S/C30H29Cl2N5O/c1-3-4-17(2)13-25(38)37-23-14-22(23)15-24(37)30-35-27(29(32)36-30)21-11-7-19(8-12-21)18-5-9-20(10-6-18)26-28(31)34-16-33-26/h3,5-12,16-17,22-24H,1,4,13-15H2,2H3,(H,33,34)(H,35,36)/t17?,22?,23?,24-/m0/s1.
What are the key properties of 1-[(3S)-3-[5-chloro-4-[4-[4-(5-chloro-1H-imidazol-4-yl)phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylhex-5-en-1-one?
1-[(3S)-3-[5-chloro-4-[4-[4-(5-chloro-1H-imidazol-4-yl)phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylhex-5-en-1-one has a molecular weight of 546.50 g/mol, XLogP of 7.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[5-chloro-4-[4-[4-(5-chloro-1H-imidazol-4-yl)phenyl]phenyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methylhex-5-en-1-one is sourced from PubChem (CID 134571106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).