N-[4-[N-(2-iminoethylidene)carbamimidoyl]-5-methyl-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen

C17H24N6O — CID 176940072

IUPACN-[4-[N-(2-iminoethylidene)carbamimidoyl]-5-methyl-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen
SMILES[H]/N=C(\N=C\C=N\[H])c1cc(NC(=O)N2C3CC(C)CC2C3)ncc1C.[H][H]
InChIInChI=1S/C17H22N6O.H2/c1-10-5-12-7-13(6-10)23(12)17(24)22-15-8-14(11(2)9-21-15)16(19)20-4-3-18;/h3-4,8-10,12-13,18-19H,5-7H2,1-2H3,(H,21,22,24);1H/b18-3+,19-16-,20-4+;
InChIKeyRCPWWZWZMVRPDL-LXXVXVHUSA-N
MW328.42 g/mol
LogP3.09
Rot. Bonds3

About N-[4-[N-(2-iminoethylidene)carbamimidoyl]-5-methyl-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen

N-[4-[N-(2-iminoethylidene)carbamimidoyl]-5-methyl-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen (PubChem CID 176940072) has the molecular formula C17H24N6O and a molecular weight of 328.42 g/mol. Its IUPAC name is N-[4-[N-(2-iminoethylidene)carbamimidoyl]-5-methyl-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-[4-[N-(2-iminoethylidene)carbamimidoyl]-5-methyl-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen
PubChem CID176940072
Molecular FormulaC17H24N6O
Molecular Weight328.42 g/mol
Exact Mass328.20
IUPAC NameN-[4-[N-(2-iminoethylidene)carbamimidoyl]-5-methyl-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen
SMILES[H]/N=C(\N=C\C=N\[H])c1cc(NC(=O)N2C3CC(C)CC2C3)ncc1C.[H][H]
InChIInChI=1S/C17H22N6O.H2/c1-10-5-12-7-13(6-10)23(12)17(24)22-15-8-14(11(2)9-21-15)16(19)20-4-3-18;/h3-4,8-10,12-13,18-19H,5-7H2,1-2H3,(H,21,22,24);1H/b18-3+,19-16-,20-4+;
InChIKeyRCPWWZWZMVRPDL-LXXVXVHUSA-N
XLogP3.09
TPSA105.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(5R)-N-[4-(5-fluoropyrimidin-2-yl)-5-methyl-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176940147
(5S)-N-[4-(5-fluoropyrimidin-2-yl)-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176940171
N-[3-[N-[[5-(2-methoxyethoxy)-1H-pyrrol-2-yl]methylidene]carbamimidoyl]-4-methylphenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen
CID 171511719
(5S)-N-[2-fluoro-5-(5-fluoropyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176763784
2-ethyl-4-methyl-N-(5-methyl-4-pyridin-2-yl-2-pyridinyl)azetidine-1-carboxamide;molecular hydrogen
CID 176940060
(5S)-3-methyl-N-(4-methyl-3-pyridin-3-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 170617228
(5R)-3-methyl-N-[4-methyl-3-(2-methyltriazol-4-yl)phenyl]-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176940768
N-[3-(4-ethylpyrimidin-2-yl)-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen
CID 169177032
(1S,5R)-N-[3-[N'-[(Z)-1-amino-3,3,3-trifluoroprop-1-en-2-yl]carbamimidoyl]-4-methylphenyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 169176007
(5R)-N-(2-fluoro-4-methyl-5-pyridin-2-ylphenyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 169176083
(5S)-N-(2-fluoro-4-methyl-5-pyridin-2-ylphenyl)-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
CID 176763924
N-[4-[(Z)-1-amino-3-methyliminoprop-1-enyl]-5-methyl-2-pyridinyl]-2,2-difluorocyclopropane-1-carboxamide
CID 176940135

Frequently Asked Questions

What is the IUPAC name of N-[4-[N-(2-iminoethylidene)carbamimidoyl]-5-methyl-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen?
The IUPAC name of N-[4-[N-(2-iminoethylidene)carbamimidoyl]-5-methyl-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen (CID 176940072) is N-[4-[N-(2-iminoethylidene)carbamimidoyl]-5-methyl-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen.
What is the SMILES notation for N-[4-[N-(2-iminoethylidene)carbamimidoyl]-5-methyl-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen?
The canonical SMILES for N-[4-[N-(2-iminoethylidene)carbamimidoyl]-5-methyl-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen is [H]/N=C(\N=C\C=N\[H])c1cc(NC(=O)N2C3CC(C)CC2C3)ncc1C.[H][H].
What is the InChIKey of N-[4-[N-(2-iminoethylidene)carbamimidoyl]-5-methyl-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen?
The InChIKey is RCPWWZWZMVRPDL-LXXVXVHUSA-N. The full InChI is InChI=1S/C17H22N6O.H2/c1-10-5-12-7-13(6-10)23(12)17(24)22-15-8-14(11(2)9-21-15)16(19)20-4-3-18;/h3-4,8-10,12-13,18-19H,5-7H2,1-2H3,(H,21,22,24);1H/b18-3+,19-16-,20-4+;.
What are the key properties of N-[4-[N-(2-iminoethylidene)carbamimidoyl]-5-methyl-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen?
N-[4-[N-(2-iminoethylidene)carbamimidoyl]-5-methyl-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen has a molecular weight of 328.42 g/mol, XLogP of 3.09, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[N-(2-iminoethylidene)carbamimidoyl]-5-methyl-2-pyridinyl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide;molecular hydrogen is sourced from PubChem (CID 176940072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).