3-[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]-1-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]propan-1-one

C33H38N4O2 — CID 58190777

IUPAC3-[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]-1-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]propan-1-one
SMILESO=C(Cc1nc2c(C(=O)CC[C@H]3CCCN(CC4CCCCC4)C3)cccc2[nH]1)c1cc2ccccc2cn1
InChIInChI=1S/C33H38N4O2/c38-30(16-15-24-10-7-17-37(22-24)21-23-8-2-1-3-9-23)27-13-6-14-28-33(27)36-32(35-28)19-31(39)29-18-25-11-4-5-12-26(25)20-34-29/h4-6,11-14,18,20,23-24H,1-3,7-10,15-17,19,21-22H2,(H,35,36)/t24-/m1/s1
InChIKeyRMFHLOWWXBYSDW-XMMPIXPASA-N
MW522.69 g/mol
LogP6.79
Rot. Bonds9

About 3-[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]-1-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]propan-1-one

3-[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]-1-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]propan-1-one (PubChem CID 58190777) has the molecular formula C33H38N4O2 and a molecular weight of 522.69 g/mol. Its IUPAC name is 3-[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]-1-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]propan-1-one.

Molecular Properties

Compound Name3-[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]-1-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]propan-1-one
PubChem CID58190777
Molecular FormulaC33H38N4O2
Molecular Weight522.69 g/mol
Exact Mass522.30
IUPAC Name3-[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]-1-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]propan-1-one
SMILESO=C(Cc1nc2c(C(=O)CC[C@H]3CCCN(CC4CCCCC4)C3)cccc2[nH]1)c1cc2ccccc2cn1
InChIInChI=1S/C33H38N4O2/c38-30(16-15-24-10-7-17-37(22-24)21-23-8-2-1-3-9-23)27-13-6-14-28-33(27)36-32(35-28)19-31(39)29-18-25-11-4-5-12-26(25)20-34-29/h4-6,11-14,18,20,23-24H,1-3,7-10,15-17,19,21-22H2,(H,35,36)/t24-/m1/s1
InChIKeyRMFHLOWWXBYSDW-XMMPIXPASA-N
XLogP6.79
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.69
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]-1-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]propan-1-one?
The IUPAC name of 3-[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]-1-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]propan-1-one (CID 58190777) is 3-[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]-1-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]propan-1-one.
What is the SMILES notation for 3-[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]-1-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]propan-1-one?
The canonical SMILES for 3-[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]-1-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]propan-1-one is O=C(Cc1nc2c(C(=O)CC[C@H]3CCCN(CC4CCCCC4)C3)cccc2[nH]1)c1cc2ccccc2cn1.
What is the InChIKey of 3-[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]-1-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]propan-1-one?
The InChIKey is RMFHLOWWXBYSDW-XMMPIXPASA-N. The full InChI is InChI=1S/C33H38N4O2/c38-30(16-15-24-10-7-17-37(22-24)21-23-8-2-1-3-9-23)27-13-6-14-28-33(27)36-32(35-28)19-31(39)29-18-25-11-4-5-12-26(25)20-34-29/h4-6,11-14,18,20,23-24H,1-3,7-10,15-17,19,21-22H2,(H,35,36)/t24-/m1/s1.
What are the key properties of 3-[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]-1-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]propan-1-one?
3-[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]-1-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]propan-1-one has a molecular weight of 522.69 g/mol, XLogP of 6.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-(cyclohexylmethyl)piperidin-3-yl]-1-[2-(2-isoquinolin-3-yl-2-oxoethyl)-1H-benzimidazol-4-yl]propan-1-one is sourced from PubChem (CID 58190777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).