N-benzyl-N-[3-[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyclopropanecarboxamide

C31H40N4O2 — CID 11656284

IUPACN-benzyl-N-[3-[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyclopropanecarboxamide
SMILESCc1ccnc(C)c1C(=O)N1CCC(N2CC3CCC(C2)C3N(Cc2ccccc2)C(=O)C2CC2)CC1
InChIInChI=1S/C31H40N4O2/c1-21-12-15-32-22(2)28(21)31(37)33-16-13-27(14-17-33)34-19-25-10-11-26(20-34)29(25)35(30(36)24-8-9-24)18-23-6-4-3-5-7-23/h3-7,12,15,24-27,29H,8-11,13-14,16-20H2,1-2H3
InChIKeyURAKQZSTTCYKNK-UHFFFAOYSA-N
MW500.69 g/mol
LogP4.45
Rot. Bonds6

About N-benzyl-N-[3-[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyclopropanecarboxamide

N-benzyl-N-[3-[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyclopropanecarboxamide (PubChem CID 11656284) has the molecular formula C31H40N4O2 and a molecular weight of 500.69 g/mol. Its IUPAC name is N-benzyl-N-[3-[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-benzyl-N-[3-[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyclopropanecarboxamide
PubChem CID11656284
Molecular FormulaC31H40N4O2
Molecular Weight500.69 g/mol
Exact Mass500.32
IUPAC NameN-benzyl-N-[3-[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyclopropanecarboxamide
SMILESCc1ccnc(C)c1C(=O)N1CCC(N2CC3CCC(C2)C3N(Cc2ccccc2)C(=O)C2CC2)CC1
InChIInChI=1S/C31H40N4O2/c1-21-12-15-32-22(2)28(21)31(37)33-16-13-27(14-17-33)34-19-25-10-11-26(20-34)29(25)35(30(36)24-8-9-24)18-23-6-4-3-5-7-23/h3-7,12,15,24-27,29H,8-11,13-14,16-20H2,1-2H3
InChIKeyURAKQZSTTCYKNK-UHFFFAOYSA-N
XLogP4.45
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.69
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-[3-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyclopropanecarboxamide
CID 11547863
N-benzyl-N-[1-[8-(2,4-dimethylpyridine-3-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidin-3-yl]cyclopropanecarboxamide
CID 76594606
N-benzyl-N-[1-[1-(2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]propanamide;dihydrochloride
CID 68952504
(2,4-dimethyl-3-pyridinyl)-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]methanone
CID 143049045
N-benzyl-1-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide
CID 42693670
N-[1-[1-(2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-[(3-fluorophenyl)methyl]oxolane-3-carboxamide
CID 11570119
3-[5-(2,4-dimethylpyridine-3-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propanamide
CID 68580177
N-benzyl-N-methyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]piperidine-4-carboxamide
CID 42693660
[2-(3-anilinopropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,4-dimethyl-3-pyridinyl)methanone
CID 69148489
3-[3-[benzyl(methyl)amino]pyrrolidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
CID 75375735
N-benzyl-1-[1-(2-chloroacetyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide
CID 42693619
N-benzyl-1-[1-(cyclobutanecarbonyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide
CID 42693651

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[3-[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyclopropanecarboxamide?
The IUPAC name of N-benzyl-N-[3-[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyclopropanecarboxamide (CID 11656284) is N-benzyl-N-[3-[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-benzyl-N-[3-[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyclopropanecarboxamide?
The canonical SMILES for N-benzyl-N-[3-[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyclopropanecarboxamide is Cc1ccnc(C)c1C(=O)N1CCC(N2CC3CCC(C2)C3N(Cc2ccccc2)C(=O)C2CC2)CC1.
What is the InChIKey of N-benzyl-N-[3-[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyclopropanecarboxamide?
The InChIKey is URAKQZSTTCYKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O2/c1-21-12-15-32-22(2)28(21)31(37)33-16-13-27(14-17-33)34-19-25-10-11-26(20-34)29(25)35(30(36)24-8-9-24)18-23-6-4-3-5-7-23/h3-7,12,15,24-27,29H,8-11,13-14,16-20H2,1-2H3.
What are the key properties of N-benzyl-N-[3-[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyclopropanecarboxamide?
N-benzyl-N-[3-[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyclopropanecarboxamide has a molecular weight of 500.69 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[3-[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyclopropanecarboxamide is sourced from PubChem (CID 11656284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).