butyl 4-[5-[[1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]carbamoyl]furan-2-yl]piperidine-1-carboxylate

C23H30ClN5O4 — CID 90012480

IUPACbutyl 4-[5-[[1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]carbamoyl]furan-2-yl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(c2ccc(C(=O)NC3CCN(c4ccc(Cl)nn4)C3)o2)CC1
InChIInChI=1S/C23H30ClN5O4/c1-2-3-14-32-23(31)28-11-8-16(9-12-28)18-4-5-19(33-18)22(30)25-17-10-13-29(15-17)21-7-6-20(24)26-27-21/h4-7,16-17H,2-3,8-15H2,1H3,(H,25,30)
InChIKeyHVKAXTRWJKCOJD-UHFFFAOYSA-N
MW475.98 g/mol
LogP3.85
Rot. Bonds7

About butyl 4-[5-[[1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]carbamoyl]furan-2-yl]piperidine-1-carboxylate

butyl 4-[5-[[1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]carbamoyl]furan-2-yl]piperidine-1-carboxylate (PubChem CID 90012480) has the molecular formula C23H30ClN5O4 and a molecular weight of 475.98 g/mol. Its IUPAC name is butyl 4-[5-[[1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]carbamoyl]furan-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[5-[[1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]carbamoyl]furan-2-yl]piperidine-1-carboxylate
PubChem CID90012480
Molecular FormulaC23H30ClN5O4
Molecular Weight475.98 g/mol
Exact Mass475.20
IUPAC Namebutyl 4-[5-[[1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]carbamoyl]furan-2-yl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(c2ccc(C(=O)NC3CCN(c4ccc(Cl)nn4)C3)o2)CC1
InChIInChI=1S/C23H30ClN5O4/c1-2-3-14-32-23(31)28-11-8-16(9-12-28)18-4-5-19(33-18)22(30)25-17-10-13-29(15-17)21-7-6-20(24)26-27-21/h4-7,16-17H,2-3,8-15H2,1H3,(H,25,30)
InChIKeyHVKAXTRWJKCOJD-UHFFFAOYSA-N
XLogP3.85
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze butyl 4-[5-[[1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]carbamoyl]furan-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

butyl 4-(6-chloropyridazin-3-yl)piperazine-1-carboxylate
CID 166545921
butyl 4-[2-amino-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-4-yl]piperidine-1-carboxylate
CID 46871205
butyl 4-(pyridine-2-carbonylamino)piperidine-1-carboxylate
CID 108562788
ethyl N-[1-(6-chloropyridazin-3-yl)piperidin-4-yl]carbamate
CID 15124700
butyl 4-(pyridine-4-carbonylamino)piperidine-1-carboxylate
CID 108562444
butyl 4-[(2,5-dichlorobenzoyl)amino]piperidine-1-carboxylate
CID 108561579
butyl 4-(4-aminophenyl)piperidine-1-carboxylate
CID 90886963
butyl 4-[(3,4-dimethoxybenzoyl)amino]piperidine-1-carboxylate
CID 108559158
butyl 4-[(2-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 108559345
butyl 4-[[2-(4-chlorophenoxy)acetyl]amino]piperidine-1-carboxylate
CID 108561476
butyl 4-[(4-phenylbenzoyl)amino]piperidine-1-carboxylate
CID 108559396
butyl 4-[(3-methoxybenzoyl)amino]piperidine-1-carboxylate
CID 108559738

Frequently Asked Questions

What is the IUPAC name of butyl 4-[5-[[1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]carbamoyl]furan-2-yl]piperidine-1-carboxylate?
The IUPAC name of butyl 4-[5-[[1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]carbamoyl]furan-2-yl]piperidine-1-carboxylate (CID 90012480) is butyl 4-[5-[[1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]carbamoyl]furan-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for butyl 4-[5-[[1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]carbamoyl]furan-2-yl]piperidine-1-carboxylate?
The canonical SMILES for butyl 4-[5-[[1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]carbamoyl]furan-2-yl]piperidine-1-carboxylate is CCCCOC(=O)N1CCC(c2ccc(C(=O)NC3CCN(c4ccc(Cl)nn4)C3)o2)CC1.
What is the InChIKey of butyl 4-[5-[[1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]carbamoyl]furan-2-yl]piperidine-1-carboxylate?
The InChIKey is HVKAXTRWJKCOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O4/c1-2-3-14-32-23(31)28-11-8-16(9-12-28)18-4-5-19(33-18)22(30)25-17-10-13-29(15-17)21-7-6-20(24)26-27-21/h4-7,16-17H,2-3,8-15H2,1H3,(H,25,30).
What are the key properties of butyl 4-[5-[[1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]carbamoyl]furan-2-yl]piperidine-1-carboxylate?
butyl 4-[5-[[1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]carbamoyl]furan-2-yl]piperidine-1-carboxylate has a molecular weight of 475.98 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[5-[[1-(6-chloropyridazin-3-yl)pyrrolidin-3-yl]carbamoyl]furan-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 90012480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).