butyl 4-[4-[(6-methylpyridazin-3-yl)-(pyrrolidine-3-carbonyl)amino]phenyl]piperidine-1-carboxylate

C26H35N5O3 — CID 90012995

IUPACbutyl 4-[4-[(6-methylpyridazin-3-yl)-(pyrrolidine-3-carbonyl)amino]phenyl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(c2ccc(N(C(=O)C3CCNC3)c3ccc(C)nn3)cc2)CC1
InChIInChI=1S/C26H35N5O3/c1-3-4-17-34-26(33)30-15-12-21(13-16-30)20-6-8-23(9-7-20)31(24-10-5-19(2)28-29-24)25(32)22-11-14-27-18-22/h5-10,21-22,27H,3-4,11-18H2,1-2H3
InChIKeyJTMVIBNOTILQAN-UHFFFAOYSA-N
MW465.60 g/mol
LogP4.18
Rot. Bonds7

About butyl 4-[4-[(6-methylpyridazin-3-yl)-(pyrrolidine-3-carbonyl)amino]phenyl]piperidine-1-carboxylate

butyl 4-[4-[(6-methylpyridazin-3-yl)-(pyrrolidine-3-carbonyl)amino]phenyl]piperidine-1-carboxylate (PubChem CID 90012995) has the molecular formula C26H35N5O3 and a molecular weight of 465.60 g/mol. Its IUPAC name is butyl 4-[4-[(6-methylpyridazin-3-yl)-(pyrrolidine-3-carbonyl)amino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[4-[(6-methylpyridazin-3-yl)-(pyrrolidine-3-carbonyl)amino]phenyl]piperidine-1-carboxylate
PubChem CID90012995
Molecular FormulaC26H35N5O3
Molecular Weight465.60 g/mol
Exact Mass465.27
IUPAC Namebutyl 4-[4-[(6-methylpyridazin-3-yl)-(pyrrolidine-3-carbonyl)amino]phenyl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(c2ccc(N(C(=O)C3CCNC3)c3ccc(C)nn3)cc2)CC1
InChIInChI=1S/C26H35N5O3/c1-3-4-17-34-26(33)30-15-12-21(13-16-30)20-6-8-23(9-7-20)31(24-10-5-19(2)28-29-24)25(32)22-11-14-27-18-22/h5-10,21-22,27H,3-4,11-18H2,1-2H3
InChIKeyJTMVIBNOTILQAN-UHFFFAOYSA-N
XLogP4.18
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 4-[4-[(6-methylpyridazin-3-yl)-(pyrrolidine-3-carbonyl)amino]phenyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[azetidine-3-carbonyl-(6-chloropyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate
CID 90012763
butyl 4-(4-aminophenyl)piperidine-1-carboxylate
CID 90886963
butyl 4-phenylpiperidine-1-carboxylate
CID 22918551
(3S)-N-[4-(1-pent-4-ynoylpiperidin-4-yl)phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide
CID 90012296
tert-butyl 4-[4-[azetidine-3-carbonyl(pyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate
CID 90012282
tert-butyl 4-[4-[azetidine-3-carbonyl-(4-methylpyridazin-3-yl)amino]phenyl]piperidine-1-carboxylate
CID 90013008
(3S)-N-[4-[1-(2-methylbenzoyl)azetidin-3-yl]phenyl]-N-pyridazin-3-ylpyrrolidine-3-carboxamide
CID 90013057
butyl 4-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]piperidine-1-carboxylate
CID 175805510
N-(4-methylpyridazin-3-yl)-N-(4-piperidin-4-ylphenyl)azetidine-3-carboxamide
CID 90012219
N-[4-[1-(2-naphthalen-2-ylacetyl)piperidin-4-yl]phenyl]-N-pyridazin-3-ylazetidine-3-carboxamide
CID 90013075
N-[4-[1-(3-ethoxypropanoyl)piperidin-4-yl]phenyl]-N-pyridin-3-ylazetidine-3-carboxamide
CID 90013059
ethyl 4-(4-cyanophenyl)piperidine-1-carboxylate
CID 67435574

Frequently Asked Questions

What is the IUPAC name of butyl 4-[4-[(6-methylpyridazin-3-yl)-(pyrrolidine-3-carbonyl)amino]phenyl]piperidine-1-carboxylate?
The IUPAC name of butyl 4-[4-[(6-methylpyridazin-3-yl)-(pyrrolidine-3-carbonyl)amino]phenyl]piperidine-1-carboxylate (CID 90012995) is butyl 4-[4-[(6-methylpyridazin-3-yl)-(pyrrolidine-3-carbonyl)amino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for butyl 4-[4-[(6-methylpyridazin-3-yl)-(pyrrolidine-3-carbonyl)amino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for butyl 4-[4-[(6-methylpyridazin-3-yl)-(pyrrolidine-3-carbonyl)amino]phenyl]piperidine-1-carboxylate is CCCCOC(=O)N1CCC(c2ccc(N(C(=O)C3CCNC3)c3ccc(C)nn3)cc2)CC1.
What is the InChIKey of butyl 4-[4-[(6-methylpyridazin-3-yl)-(pyrrolidine-3-carbonyl)amino]phenyl]piperidine-1-carboxylate?
The InChIKey is JTMVIBNOTILQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O3/c1-3-4-17-34-26(33)30-15-12-21(13-16-30)20-6-8-23(9-7-20)31(24-10-5-19(2)28-29-24)25(32)22-11-14-27-18-22/h5-10,21-22,27H,3-4,11-18H2,1-2H3.
What are the key properties of butyl 4-[4-[(6-methylpyridazin-3-yl)-(pyrrolidine-3-carbonyl)amino]phenyl]piperidine-1-carboxylate?
butyl 4-[4-[(6-methylpyridazin-3-yl)-(pyrrolidine-3-carbonyl)amino]phenyl]piperidine-1-carboxylate has a molecular weight of 465.60 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[4-[(6-methylpyridazin-3-yl)-(pyrrolidine-3-carbonyl)amino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 90012995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).