(3S)-1-(1-methyl-6-oxopyridazin-4-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide

C22H29N5O2 — CID 95115690

IUPAC(3S)-1-(1-methyl-6-oxopyridazin-4-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide
SMILESCn1ncc(N2CCC[C@H](C(=O)NCc3ccc(N4CCCC4)cc3)C2)cc1=O
InChIInChI=1S/C22H29N5O2/c1-25-21(28)13-20(15-24-25)27-12-4-5-18(16-27)22(29)23-14-17-6-8-19(9-7-17)26-10-2-3-11-26/h6-9,13,15,18H,2-5,10-12,14,16H2,1H3,(H,23,29)/t18-/m0/s1
InChIKeyPCOKTGPYGYJONF-SFHVURJKSA-N
MW395.51 g/mol
LogP1.91
Rot. Bonds5

About (3S)-1-(1-methyl-6-oxopyridazin-4-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide

(3S)-1-(1-methyl-6-oxopyridazin-4-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 95115690) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is (3S)-1-(1-methyl-6-oxopyridazin-4-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(1-methyl-6-oxopyridazin-4-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide
PubChem CID95115690
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name(3S)-1-(1-methyl-6-oxopyridazin-4-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide
SMILESCn1ncc(N2CCC[C@H](C(=O)NCc3ccc(N4CCCC4)cc3)C2)cc1=O
InChIInChI=1S/C22H29N5O2/c1-25-21(28)13-20(15-24-25)27-12-4-5-18(16-27)22(29)23-14-17-6-8-19(9-7-17)26-10-2-3-11-26/h6-9,13,15,18H,2-5,10-12,14,16H2,1H3,(H,23,29)/t18-/m0/s1
InChIKeyPCOKTGPYGYJONF-SFHVURJKSA-N
XLogP1.91
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(1-methyl-6-oxopyridazin-4-yl)-N-[(4-morpholin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 95115689
(3R)-N-[[4-(diethylamino)phenyl]methyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
CID 95115712
(3R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
CID 95115725
1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(4-piperidin-1-ylphenyl)methyl]piperidine-3-carboxamide
CID 53204140
1-(1-methyl-6-oxopyridazin-4-yl)-N-(thiophen-2-ylmethyl)piperidine-3-carboxamide
CID 53203951
1-(1-methyl-6-oxopyridazin-4-yl)-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxamide
CID 91909571
(3R)-1-(1-methyl-6-oxopyridazin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 95115555
1-(1-methyl-6-oxopyridazin-4-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 53203964
(3S)-1-(1-methyl-6-oxopyridazin-4-yl)-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 95115628
(3S)-1-(1-benzyl-6-oxopyridazin-4-yl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 95115799
1-(1-methyl-6-oxopyridazin-4-yl)-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 53203905
N-(3-ethoxypropyl)-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
CID 53203909

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1-methyl-6-oxopyridazin-4-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(1-methyl-6-oxopyridazin-4-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide (CID 95115690) is (3S)-1-(1-methyl-6-oxopyridazin-4-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(1-methyl-6-oxopyridazin-4-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(1-methyl-6-oxopyridazin-4-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide is Cn1ncc(N2CCC[C@H](C(=O)NCc3ccc(N4CCCC4)cc3)C2)cc1=O.
What is the InChIKey of (3S)-1-(1-methyl-6-oxopyridazin-4-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is PCOKTGPYGYJONF-SFHVURJKSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-25-21(28)13-20(15-24-25)27-12-4-5-18(16-27)22(29)23-14-17-6-8-19(9-7-17)26-10-2-3-11-26/h6-9,13,15,18H,2-5,10-12,14,16H2,1H3,(H,23,29)/t18-/m0/s1.
What are the key properties of (3S)-1-(1-methyl-6-oxopyridazin-4-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide?
(3S)-1-(1-methyl-6-oxopyridazin-4-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 395.51 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1-methyl-6-oxopyridazin-4-yl)-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 95115690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).