N-benzyl-N-[3-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyclopropanecarboxamide

C30H39N5O2 — CID 11547863

IUPACN-benzyl-N-[3-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyclopropanecarboxamide
SMILESCc1ncnc(C)c1C(=O)N1CCC(N2CC3CCC(C2)C3N(Cc2ccccc2)C(=O)C2CC2)CC1
InChIInChI=1S/C30H39N5O2/c1-20-27(21(2)32-19-31-20)30(37)33-14-12-26(13-15-33)34-17-24-10-11-25(18-34)28(24)35(29(36)23-8-9-23)16-22-6-4-3-5-7-22/h3-7,19,23-26,28H,8-18H2,1-2H3
InChIKeyUPYNNBHBZGHQNI-UHFFFAOYSA-N
MW501.68 g/mol
LogP3.85
Rot. Bonds6

About N-benzyl-N-[3-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyclopropanecarboxamide

N-benzyl-N-[3-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyclopropanecarboxamide (PubChem CID 11547863) has the molecular formula C30H39N5O2 and a molecular weight of 501.68 g/mol. Its IUPAC name is N-benzyl-N-[3-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-benzyl-N-[3-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyclopropanecarboxamide
PubChem CID11547863
Molecular FormulaC30H39N5O2
Molecular Weight501.68 g/mol
Exact Mass501.31
IUPAC NameN-benzyl-N-[3-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyclopropanecarboxamide
SMILESCc1ncnc(C)c1C(=O)N1CCC(N2CC3CCC(C2)C3N(Cc2ccccc2)C(=O)C2CC2)CC1
InChIInChI=1S/C30H39N5O2/c1-20-27(21(2)32-19-31-20)30(37)33-14-12-26(13-15-33)34-17-24-10-11-25(18-34)28(24)35(29(36)23-8-9-23)16-22-6-4-3-5-7-22/h3-7,19,23-26,28H,8-18H2,1-2H3
InChIKeyUPYNNBHBZGHQNI-UHFFFAOYSA-N
XLogP3.85
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.68
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-[3-[1-(2,4-dimethylpyridine-3-carbonyl)piperidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyclopropanecarboxamide
CID 11656284
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-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]-N-[(2-fluorophenyl)methyl]cyclopropanecarboxamide;dihydrochloride
CID 68948791
[4-[4-(N-benzyl-4-methylanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 59732269
N-benzyl-1-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]-N-methylpiperidine-4-carboxamide
CID 42693670
[4-[4-(N-benzyl-3-chloroanilino)piperidin-1-yl]-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone
CID 10280109
2-[4-[benzyl-[1-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]amino]phenyl]acetonitrile
CID 11398550
N-benzyl-N-[1-[1-(2,4-dimethylpyridine-3-carbonyl)-4-methylpiperidin-4-yl]piperidin-4-yl]propanamide;dihydrochloride
CID 68952504
1-(4-aminopentanoyl)-N-benzyl-N-cyclopropylpiperidine-4-carboxamide;hydrochloride
CID 120563140
[4-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]piperidin-1-yl]-phenylmethanone
CID 131905549
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-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyclopropanecarboxamide?
The IUPAC name of N-benzyl-N-[3-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyclopropanecarboxamide (CID 11547863) is N-benzyl-N-[3-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-benzyl-N-[3-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyclopropanecarboxamide?
The canonical SMILES for N-benzyl-N-[3-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyclopropanecarboxamide is Cc1ncnc(C)c1C(=O)N1CCC(N2CC3CCC(C2)C3N(Cc2ccccc2)C(=O)C2CC2)CC1.
What is the InChIKey of N-benzyl-N-[3-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyclopropanecarboxamide?
The InChIKey is UPYNNBHBZGHQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O2/c1-20-27(21(2)32-19-31-20)30(37)33-14-12-26(13-15-33)34-17-24-10-11-25(18-34)28(24)35(29(36)23-8-9-23)16-22-6-4-3-5-7-22/h3-7,19,23-26,28H,8-18H2,1-2H3.
What are the key properties of N-benzyl-N-[3-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyclopropanecarboxamide?
N-benzyl-N-[3-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyclopropanecarboxamide has a molecular weight of 501.68 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[3-[1-(4,6-dimethylpyrimidine-5-carbonyl)piperidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]cyclopropanecarboxamide is sourced from PubChem (CID 11547863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).