butyl 3-[4-(2-methylquinolin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxylate

C25H34N4O3 — CID 172745007

IUPACbutyl 3-[4-(2-methylquinolin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCCC(C(=O)N2CCN(c3cc(C)nc4ccccc34)CC2)C1
InChIInChI=1S/C25H34N4O3/c1-3-4-16-32-25(31)29-11-7-8-20(18-29)24(30)28-14-12-27(13-15-28)23-17-19(2)26-22-10-6-5-9-21(22)23/h5-6,9-10,17,20H,3-4,7-8,11-16,18H2,1-2H3
InChIKeyJPHZNRCZEFTBLN-UHFFFAOYSA-N
MW438.57 g/mol
LogP3.84
Rot. Bonds5

About butyl 3-[4-(2-methylquinolin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxylate

butyl 3-[4-(2-methylquinolin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 172745007) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is butyl 3-[4-(2-methylquinolin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-[4-(2-methylquinolin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxylate
PubChem CID172745007
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Namebutyl 3-[4-(2-methylquinolin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCCC(C(=O)N2CCN(c3cc(C)nc4ccccc34)CC2)C1
InChIInChI=1S/C25H34N4O3/c1-3-4-16-32-25(31)29-11-7-8-20(18-29)24(30)28-14-12-27(13-15-28)23-17-19(2)26-22-10-6-5-9-21(22)23/h5-6,9-10,17,20H,3-4,7-8,11-16,18H2,1-2H3
InChIKeyJPHZNRCZEFTBLN-UHFFFAOYSA-N
XLogP3.84
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

cyclobutanecarboxylic acid;2-methyl-4-pyrrolidin-1-ylquinoline
CID 158504598
methyl 1-(2-methylquinolin-4-yl)piperidine-3-carboxylate
CID 115538397
tert-butyl 3-[4-(2-methylquinazolin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 166110435
tert-butyl (3S)-3-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 166110445
methyl 1-(2-methylquinolin-4-yl)pyrrolidine-3-carboxylate
CID 78983917
benzyl 3-(4-acetylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110678504
benzyl 3-(4-ethylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 110678502
2-[4-[3-[4-[2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carbonyl]piperidine-1-carbonyl]phenyl]acetamide
CID 166110468
1-[3-[4-(2-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]propan-1-one
CID 55813432
(1-benzoylpiperidin-3-yl)-[4-(7-methoxyquinolin-4-yl)piperazin-1-yl]methanone
CID 166110422
ethyl (3S)-3-(4-pyrazin-2-ylpiperazine-1-carbonyl)piperidine-1-carboxylate
CID 32647962
tert-butyl (3R)-3-[4-[3-(1-methylbenzimidazol-2-yl)phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 59568263

Frequently Asked Questions

What is the IUPAC name of butyl 3-[4-(2-methylquinolin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of butyl 3-[4-(2-methylquinolin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxylate (CID 172745007) is butyl 3-[4-(2-methylquinolin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for butyl 3-[4-(2-methylquinolin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for butyl 3-[4-(2-methylquinolin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxylate is CCCCOC(=O)N1CCCC(C(=O)N2CCN(c3cc(C)nc4ccccc34)CC2)C1.
What is the InChIKey of butyl 3-[4-(2-methylquinolin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is JPHZNRCZEFTBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-3-4-16-32-25(31)29-11-7-8-20(18-29)24(30)28-14-12-27(13-15-28)23-17-19(2)26-22-10-6-5-9-21(22)23/h5-6,9-10,17,20H,3-4,7-8,11-16,18H2,1-2H3.
What are the key properties of butyl 3-[4-(2-methylquinolin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxylate?
butyl 3-[4-(2-methylquinolin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 438.57 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[4-(2-methylquinolin-4-yl)piperazine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 172745007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).