1-[4-(3,4-dichlorophenyl)-4-[2-[(1R,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one

C33H42Cl2N4O — CID 44568904

IUPAC1-[4-(3,4-dichlorophenyl)-4-[2-[(1R,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@H](C1)N2CCC1(c2ccc(Cl)c(Cl)c2)CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C33H42Cl2N4O/c1-22-36-29-7-5-6-8-30(29)39(22)26-20-24-10-11-25(21-26)38(24)18-15-33(23-9-12-27(34)28(35)19-23)13-16-37(17-14-33)31(40)32(2,3)4/h5-9,12,19,24-26H,10-11,13-18,20-21H2,1-4H3/t24-,25-/m1/s1
InChIKeyWBMRGUYVKHMYAF-JWQCQUIFSA-N
MW581.63 g/mol
LogP7.82
Rot. Bonds5

About 1-[4-(3,4-dichlorophenyl)-4-[2-[(1R,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one

1-[4-(3,4-dichlorophenyl)-4-[2-[(1R,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 44568904) has the molecular formula C33H42Cl2N4O and a molecular weight of 581.63 g/mol. Its IUPAC name is 1-[4-(3,4-dichlorophenyl)-4-[2-[(1R,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[4-(3,4-dichlorophenyl)-4-[2-[(1R,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID44568904
Molecular FormulaC33H42Cl2N4O
Molecular Weight581.63 g/mol
Exact Mass580.27
IUPAC Name1-[4-(3,4-dichlorophenyl)-4-[2-[(1R,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCc1nc2ccccc2n1C1C[C@H]2CC[C@H](C1)N2CCC1(c2ccc(Cl)c(Cl)c2)CCN(C(=O)C(C)(C)C)CC1
InChIInChI=1S/C33H42Cl2N4O/c1-22-36-29-7-5-6-8-30(29)39(22)26-20-24-10-11-25(21-26)38(24)18-15-33(23-9-12-27(34)28(35)19-23)13-16-37(17-14-33)31(40)32(2,3)4/h5-9,12,19,24-26H,10-11,13-18,20-21H2,1-4H3/t24-,25-/m1/s1
InChIKeyWBMRGUYVKHMYAF-JWQCQUIFSA-N
XLogP7.82
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.63
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(3,4-dichlorophenyl)-4-[2-[(1R,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dichlorophenyl)-4-[2-[(1R,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[4-(3,4-dichlorophenyl)-4-[2-[(1R,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one (CID 44568904) is 1-[4-(3,4-dichlorophenyl)-4-[2-[(1R,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[4-(3,4-dichlorophenyl)-4-[2-[(1R,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[4-(3,4-dichlorophenyl)-4-[2-[(1R,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one is Cc1nc2ccccc2n1C1C[C@H]2CC[C@H](C1)N2CCC1(c2ccc(Cl)c(Cl)c2)CCN(C(=O)C(C)(C)C)CC1.
What is the InChIKey of 1-[4-(3,4-dichlorophenyl)-4-[2-[(1R,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is WBMRGUYVKHMYAF-JWQCQUIFSA-N. The full InChI is InChI=1S/C33H42Cl2N4O/c1-22-36-29-7-5-6-8-30(29)39(22)26-20-24-10-11-25(21-26)38(24)18-15-33(23-9-12-27(34)28(35)19-23)13-16-37(17-14-33)31(40)32(2,3)4/h5-9,12,19,24-26H,10-11,13-18,20-21H2,1-4H3/t24-,25-/m1/s1.
What are the key properties of 1-[4-(3,4-dichlorophenyl)-4-[2-[(1R,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one?
1-[4-(3,4-dichlorophenyl)-4-[2-[(1R,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 581.63 g/mol, XLogP of 7.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dichlorophenyl)-4-[2-[(1R,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 44568904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).