9-amino-N-[2-[(6-phenylpyridazin-3-yl)amino]ethyl]bicyclo[3.3.1]nonane-3-carboxamide

C22H29N5O — CID 120992141

IUPAC9-amino-N-[2-[(6-phenylpyridazin-3-yl)amino]ethyl]bicyclo[3.3.1]nonane-3-carboxamide
SMILESNC1C2CCCC1CC(C(=O)NCCNc1ccc(-c3ccccc3)nn1)C2
InChIInChI=1S/C22H29N5O/c23-21-16-7-4-8-17(21)14-18(13-16)22(28)25-12-11-24-20-10-9-19(26-27-20)15-5-2-1-3-6-15/h1-3,5-6,9-10,16-18,21H,4,7-8,11-14,23H2,(H,24,27)(H,25,28)
InChIKeyIPSZXUWYBFALCZ-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.83
Rot. Bonds6

About 9-amino-N-[2-[(6-phenylpyridazin-3-yl)amino]ethyl]bicyclo[3.3.1]nonane-3-carboxamide

9-amino-N-[2-[(6-phenylpyridazin-3-yl)amino]ethyl]bicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 120992141) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 9-amino-N-[2-[(6-phenylpyridazin-3-yl)amino]ethyl]bicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound Name9-amino-N-[2-[(6-phenylpyridazin-3-yl)amino]ethyl]bicyclo[3.3.1]nonane-3-carboxamide
PubChem CID120992141
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name9-amino-N-[2-[(6-phenylpyridazin-3-yl)amino]ethyl]bicyclo[3.3.1]nonane-3-carboxamide
SMILESNC1C2CCCC1CC(C(=O)NCCNc1ccc(-c3ccccc3)nn1)C2
InChIInChI=1S/C22H29N5O/c23-21-16-7-4-8-17(21)14-18(13-16)22(28)25-12-11-24-20-10-9-19(26-27-20)15-5-2-1-3-6-15/h1-3,5-6,9-10,16-18,21H,4,7-8,11-14,23H2,(H,24,27)(H,25,28)
InChIKeyIPSZXUWYBFALCZ-UHFFFAOYSA-N
XLogP2.83
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-amino-N-(2-benzamidoethyl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120984907
9-amino-N-[2-(2-phenylphenoxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120987690
9-amino-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120992137
9-amino-N-[2-(2-phenylphenoxy)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120987689
9-amino-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120992136
9-amino-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120992577
9-amino-N-(2-methyl-2-phenylpropyl)bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120985617
9-amino-N-(3-amino-3-oxopropyl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120986072
9-amino-N-[2-(2-methylpropanoylamino)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120984662
9-amino-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120988850
9-amino-N-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]bicyclo[3.3.1]nonane-3-carboxamide
CID 120990410
9-amino-N-[2-(2,6-difluorophenyl)ethyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120986567

Frequently Asked Questions

What is the IUPAC name of 9-amino-N-[2-[(6-phenylpyridazin-3-yl)amino]ethyl]bicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of 9-amino-N-[2-[(6-phenylpyridazin-3-yl)amino]ethyl]bicyclo[3.3.1]nonane-3-carboxamide (CID 120992141) is 9-amino-N-[2-[(6-phenylpyridazin-3-yl)amino]ethyl]bicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for 9-amino-N-[2-[(6-phenylpyridazin-3-yl)amino]ethyl]bicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for 9-amino-N-[2-[(6-phenylpyridazin-3-yl)amino]ethyl]bicyclo[3.3.1]nonane-3-carboxamide is NC1C2CCCC1CC(C(=O)NCCNc1ccc(-c3ccccc3)nn1)C2.
What is the InChIKey of 9-amino-N-[2-[(6-phenylpyridazin-3-yl)amino]ethyl]bicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is IPSZXUWYBFALCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c23-21-16-7-4-8-17(21)14-18(13-16)22(28)25-12-11-24-20-10-9-19(26-27-20)15-5-2-1-3-6-15/h1-3,5-6,9-10,16-18,21H,4,7-8,11-14,23H2,(H,24,27)(H,25,28).
What are the key properties of 9-amino-N-[2-[(6-phenylpyridazin-3-yl)amino]ethyl]bicyclo[3.3.1]nonane-3-carboxamide?
9-amino-N-[2-[(6-phenylpyridazin-3-yl)amino]ethyl]bicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 379.51 g/mol, XLogP of 2.83, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-N-[2-[(6-phenylpyridazin-3-yl)amino]ethyl]bicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 120992141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).