N-[(2R)-3-naphthalen-2-yl-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide

C36H44N6O3 — CID 70692759

IUPACN-[(2R)-3-naphthalen-2-yl-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
SMILESO=C(N[C@H](Cc1ccc2ccccc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C36H44N6O3/c43-34(40-20-14-29(15-21-40)39-18-6-1-7-19-39)32(25-26-12-13-27-8-2-3-9-28(27)24-26)38-35(44)41-22-16-30(17-23-41)42-33-11-5-4-10-31(33)37-36(42)45/h2-5,8-13,24,29-30,32H,1,6-7,14-23,25H2,(H,37,45)(H,38,44)/t32-/m1/s1
InChIKeyLJKCPRJTSAUESM-JGCGQSQUSA-N
MW608.79 g/mol
LogP4.92
Rot. Bonds6

About N-[(2R)-3-naphthalen-2-yl-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide

N-[(2R)-3-naphthalen-2-yl-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide (PubChem CID 70692759) has the molecular formula C36H44N6O3 and a molecular weight of 608.79 g/mol. Its IUPAC name is N-[(2R)-3-naphthalen-2-yl-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-naphthalen-2-yl-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
PubChem CID70692759
Molecular FormulaC36H44N6O3
Molecular Weight608.79 g/mol
Exact Mass608.35
IUPAC NameN-[(2R)-3-naphthalen-2-yl-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
SMILESO=C(N[C@H](Cc1ccc2ccccc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C36H44N6O3/c43-34(40-20-14-29(15-21-40)39-18-6-1-7-19-39)32(25-26-12-13-27-8-2-3-9-28(27)24-26)38-35(44)41-22-16-30(17-23-41)42-33-11-5-4-10-31(33)37-36(42)45/h2-5,8-13,24,29-30,32H,1,6-7,14-23,25H2,(H,37,45)(H,38,44)/t32-/m1/s1
InChIKeyLJKCPRJTSAUESM-JGCGQSQUSA-N
XLogP4.92
TPSA93.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.79
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-naphthalen-2-yl-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(2R)-3-naphthalen-2-yl-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide (CID 70692759) is N-[(2R)-3-naphthalen-2-yl-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(2R)-3-naphthalen-2-yl-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(2R)-3-naphthalen-2-yl-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide is O=C(N[C@H](Cc1ccc2ccccc2c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of N-[(2R)-3-naphthalen-2-yl-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?
The InChIKey is LJKCPRJTSAUESM-JGCGQSQUSA-N. The full InChI is InChI=1S/C36H44N6O3/c43-34(40-20-14-29(15-21-40)39-18-6-1-7-19-39)32(25-26-12-13-27-8-2-3-9-28(27)24-26)38-35(44)41-22-16-30(17-23-41)42-33-11-5-4-10-31(33)37-36(42)45/h2-5,8-13,24,29-30,32H,1,6-7,14-23,25H2,(H,37,45)(H,38,44)/t32-/m1/s1.
What are the key properties of N-[(2R)-3-naphthalen-2-yl-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide?
N-[(2R)-3-naphthalen-2-yl-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide has a molecular weight of 608.79 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-naphthalen-2-yl-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 70692759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).