N-methyl-4-[1-[6-[(6-pyrrolidin-1-ylpyridine-3-carbonyl)amino]pyridazine-4-carbonyl]piperidin-4-yl]benzonitrilium

C28H30N7O2+ — CID 123477939

IUPACN-methyl-4-[1-[6-[(6-pyrrolidin-1-ylpyridine-3-carbonyl)amino]pyridazine-4-carbonyl]piperidin-4-yl]benzonitrilium
SMILESC[N+]#Cc1ccc(C2CCN(C(=O)c3cnnc(NC(=O)c4ccc(N5CCCC5)nc4)c3)CC2)cc1
InChIInChI=1S/C28H29N7O2/c1-29-17-20-4-6-21(7-5-20)22-10-14-35(15-11-22)28(37)24-16-25(33-31-19-24)32-27(36)23-8-9-26(30-18-23)34-12-2-3-13-34/h4-9,16,18-19,22H,2-3,10-15H2,1H3/p+1
InChIKeyJTOKQOHFKNRMOM-UHFFFAOYSA-O
MW496.60 g/mol
LogP4.05
Rot. Bonds5

About N-methyl-4-[1-[6-[(6-pyrrolidin-1-ylpyridine-3-carbonyl)amino]pyridazine-4-carbonyl]piperidin-4-yl]benzonitrilium

N-methyl-4-[1-[6-[(6-pyrrolidin-1-ylpyridine-3-carbonyl)amino]pyridazine-4-carbonyl]piperidin-4-yl]benzonitrilium (PubChem CID 123477939) has the molecular formula C28H30N7O2+ and a molecular weight of 496.60 g/mol. Its IUPAC name is N-methyl-4-[1-[6-[(6-pyrrolidin-1-ylpyridine-3-carbonyl)amino]pyridazine-4-carbonyl]piperidin-4-yl]benzonitrilium.

Molecular Properties

Compound NameN-methyl-4-[1-[6-[(6-pyrrolidin-1-ylpyridine-3-carbonyl)amino]pyridazine-4-carbonyl]piperidin-4-yl]benzonitrilium
PubChem CID123477939
Molecular FormulaC28H30N7O2+
Molecular Weight496.60 g/mol
Exact Mass496.25
IUPAC NameN-methyl-4-[1-[6-[(6-pyrrolidin-1-ylpyridine-3-carbonyl)amino]pyridazine-4-carbonyl]piperidin-4-yl]benzonitrilium
SMILESC[N+]#Cc1ccc(C2CCN(C(=O)c3cnnc(NC(=O)c4ccc(N5CCCC5)nc4)c3)CC2)cc1
InChIInChI=1S/C28H29N7O2/c1-29-17-20-4-6-21(7-5-20)22-10-14-35(15-11-22)28(37)24-16-25(33-31-19-24)32-27(36)23-8-9-26(30-18-23)34-12-2-3-13-34/h4-9,16,18-19,22H,2-3,10-15H2,1H3/p+1
InChIKeyJTOKQOHFKNRMOM-UHFFFAOYSA-O
XLogP4.05
TPSA95.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-piperazin-1-ylpyridine-3-carboxamide
CID 69188440
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide
CID 69166817
N-[2-methyl-5-[4-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]-6-morpholin-4-ylpyridine-3-carboxamide
CID 25106473
5-N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]pyridine-2,5-dicarboxamide
CID 69165329
N-[2-chloro-5-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]-6-(3-oxopiperazin-1-yl)pyridine-3-carboxamide
CID 69165971
5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylbenzoic acid;5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methyl-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide;methane;6-pyrrolidin-1-ylpyridin-3-amine
CID 158707931
[3-(3,5-dimethoxyphenyl)pyrrolidin-1-yl]-(6-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 126778912
N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-1-methylpyrazol-5-yl]-6-(propan-2-ylamino)pyridine-3-carboxamide
CID 70907738
N-[5-[4-(4-cyanophenyl)azepane-1-carbonyl]-2-methylphenyl]-6-(2-methylpropyl)pyridine-3-carboxamide
CID 148998504
5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-N-[6-(3-hydroxyazetidin-1-yl)-3-pyridinyl]-2-methylbenzamide
CID 70872642
6-pyrrolidin-1-yl-N-(5-pyrrolidin-1-yl-2-pyridinyl)pyridine-3-carboxamide
CID 154735988
N-[5-[4-(4-cyanophenyl)piperidine-1-carbonyl]-2-methylphenyl]-6-[2-hydroxyethyl(methyl)amino]pyridine-3-carboxamide
CID 69166223

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[1-[6-[(6-pyrrolidin-1-ylpyridine-3-carbonyl)amino]pyridazine-4-carbonyl]piperidin-4-yl]benzonitrilium?
The IUPAC name of N-methyl-4-[1-[6-[(6-pyrrolidin-1-ylpyridine-3-carbonyl)amino]pyridazine-4-carbonyl]piperidin-4-yl]benzonitrilium (CID 123477939) is N-methyl-4-[1-[6-[(6-pyrrolidin-1-ylpyridine-3-carbonyl)amino]pyridazine-4-carbonyl]piperidin-4-yl]benzonitrilium.
What is the SMILES notation for N-methyl-4-[1-[6-[(6-pyrrolidin-1-ylpyridine-3-carbonyl)amino]pyridazine-4-carbonyl]piperidin-4-yl]benzonitrilium?
The canonical SMILES for N-methyl-4-[1-[6-[(6-pyrrolidin-1-ylpyridine-3-carbonyl)amino]pyridazine-4-carbonyl]piperidin-4-yl]benzonitrilium is C[N+]#Cc1ccc(C2CCN(C(=O)c3cnnc(NC(=O)c4ccc(N5CCCC5)nc4)c3)CC2)cc1.
What is the InChIKey of N-methyl-4-[1-[6-[(6-pyrrolidin-1-ylpyridine-3-carbonyl)amino]pyridazine-4-carbonyl]piperidin-4-yl]benzonitrilium?
The InChIKey is JTOKQOHFKNRMOM-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H29N7O2/c1-29-17-20-4-6-21(7-5-20)22-10-14-35(15-11-22)28(37)24-16-25(33-31-19-24)32-27(36)23-8-9-26(30-18-23)34-12-2-3-13-34/h4-9,16,18-19,22H,2-3,10-15H2,1H3/p+1.
What are the key properties of N-methyl-4-[1-[6-[(6-pyrrolidin-1-ylpyridine-3-carbonyl)amino]pyridazine-4-carbonyl]piperidin-4-yl]benzonitrilium?
N-methyl-4-[1-[6-[(6-pyrrolidin-1-ylpyridine-3-carbonyl)amino]pyridazine-4-carbonyl]piperidin-4-yl]benzonitrilium has a molecular weight of 496.60 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[1-[6-[(6-pyrrolidin-1-ylpyridine-3-carbonyl)amino]pyridazine-4-carbonyl]piperidin-4-yl]benzonitrilium is sourced from PubChem (CID 123477939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).