N-benzyl-N-[(1R,5S)-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide

C32H41N3O2 — CID 44590393

IUPACN-benzyl-N-[(1R,5S)-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide
SMILESCc1cccc(C)c1C(=O)N1CCC(N2[C@@H]3CC[C@H]2CC(N(Cc2ccccc2)C(=O)C2CC2)C3)CC1
InChIInChI=1S/C32H41N3O2/c1-22-7-6-8-23(2)30(22)32(37)33-17-15-26(16-18-33)35-27-13-14-28(35)20-29(19-27)34(31(36)25-11-12-25)21-24-9-4-3-5-10-24/h3-10,25-29H,11-21H2,1-2H3/t27-,28+,29?
InChIKeyIEKWSVCJYWSNJS-ULJKERAFSA-N
MW499.70 g/mol
LogP5.34
Rot. Bonds6

About N-benzyl-N-[(1R,5S)-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide

N-benzyl-N-[(1R,5S)-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide (PubChem CID 44590393) has the molecular formula C32H41N3O2 and a molecular weight of 499.70 g/mol. Its IUPAC name is N-benzyl-N-[(1R,5S)-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-benzyl-N-[(1R,5S)-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide
PubChem CID44590393
Molecular FormulaC32H41N3O2
Molecular Weight499.70 g/mol
Exact Mass499.32
IUPAC NameN-benzyl-N-[(1R,5S)-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide
SMILESCc1cccc(C)c1C(=O)N1CCC(N2[C@@H]3CC[C@H]2CC(N(Cc2ccccc2)C(=O)C2CC2)C3)CC1
InChIInChI=1S/C32H41N3O2/c1-22-7-6-8-23(2)30(22)32(37)33-17-15-26(16-18-33)35-27-13-14-28(35)20-29(19-27)34(31(36)25-11-12-25)21-24-9-4-3-5-10-24/h3-10,25-29H,11-21H2,1-2H3/t27-,28+,29?
InChIKeyIEKWSVCJYWSNJS-ULJKERAFSA-N
XLogP5.34
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.70
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(1R,5S)-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-benzyl-N-[(1R,5S)-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide (CID 44590393) is N-benzyl-N-[(1R,5S)-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-benzyl-N-[(1R,5S)-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-benzyl-N-[(1R,5S)-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide is Cc1cccc(C)c1C(=O)N1CCC(N2[C@@H]3CC[C@H]2CC(N(Cc2ccccc2)C(=O)C2CC2)C3)CC1.
What is the InChIKey of N-benzyl-N-[(1R,5S)-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide?
The InChIKey is IEKWSVCJYWSNJS-ULJKERAFSA-N. The full InChI is InChI=1S/C32H41N3O2/c1-22-7-6-8-23(2)30(22)32(37)33-17-15-26(16-18-33)35-27-13-14-28(35)20-29(19-27)34(31(36)25-11-12-25)21-24-9-4-3-5-10-24/h3-10,25-29H,11-21H2,1-2H3/t27-,28+,29?.
What are the key properties of N-benzyl-N-[(1R,5S)-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide?
N-benzyl-N-[(1R,5S)-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide has a molecular weight of 499.70 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(1R,5S)-8-[1-(2,6-dimethylbenzoyl)piperidin-4-yl]-8-azabicyclo[3.2.1]octan-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 44590393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).