(1R,2R,4S)-2-benzyl-7-[(1-methylimidazol-2-yl)methyl]-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid

C24H30N6O3 — CID 155940918

IUPAC(1R,2R,4S)-2-benzyl-7-[(1-methylimidazol-2-yl)methyl]-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid
SMILESCn1ccnc1CN1[C@H]2CC[C@@H]1[C@](Cc1ccccc1)(C(=O)NCc1ccn[nH]1)C2.O=CO
InChIInChI=1S/C23H28N6O.CH2O2/c1-28-12-11-24-21(28)16-29-19-7-8-20(29)23(14-19,13-17-5-3-2-4-6-17)22(30)25-15-18-9-10-26-27-18;2-1-3/h2-6,9-12,19-20H,7-8,13-16H2,1H3,(H,25,30)(H,26,27);1H,(H,2,3)/t19-,20+,23+;/m0./s1
InChIKeySNCRBSFZOVABDM-YKFYTZNQSA-N
MW450.54 g/mol
LogP2.13
Rot. Bonds7

About (1R,2R,4S)-2-benzyl-7-[(1-methylimidazol-2-yl)methyl]-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid

(1R,2R,4S)-2-benzyl-7-[(1-methylimidazol-2-yl)methyl]-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid (PubChem CID 155940918) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is (1R,2R,4S)-2-benzyl-7-[(1-methylimidazol-2-yl)methyl]-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid.

Molecular Properties

Compound Name(1R,2R,4S)-2-benzyl-7-[(1-methylimidazol-2-yl)methyl]-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid
PubChem CID155940918
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC Name(1R,2R,4S)-2-benzyl-7-[(1-methylimidazol-2-yl)methyl]-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid
SMILESCn1ccnc1CN1[C@H]2CC[C@@H]1[C@](Cc1ccccc1)(C(=O)NCc1ccn[nH]1)C2.O=CO
InChIInChI=1S/C23H28N6O.CH2O2/c1-28-12-11-24-21(28)16-29-19-7-8-20(29)23(14-19,13-17-5-3-2-4-6-17)22(30)25-15-18-9-10-26-27-18;2-1-3/h2-6,9-12,19-20H,7-8,13-16H2,1H3,(H,25,30)(H,26,27);1H,(H,2,3)/t19-,20+,23+;/m0./s1
InChIKeySNCRBSFZOVABDM-YKFYTZNQSA-N
XLogP2.13
TPSA116.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2R,4S)-2-benzyl-7-[(1-methylimidazol-2-yl)methyl]-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid with MolForge

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Related Compounds

6-[[1-methyl-6-(4,5,6,7-tetrahydro-1H-indazol-6-yl)-5,6-dihydroimidazo[1,2-a]pyrazin-1-ium-8-yl]amino]-1,3-dihydroindol-2-one
CID 91270787
[7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]carbamic acid
CID 118453180
[7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]carbamic acid
CID 118453295
benzyl-[(1S)-7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]carbamic acid
CID 118453302
benzyl-[7-(methylamino)-7-oxo-1-[5-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl]heptyl]carbamic acid
CID 118453304
benzyl-[(1S)-7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]carbamic acid
CID 121387819
benzyl-[7-(methylamino)-1-[5-[4-(1-methylpyrazol-3-yl)phenyl]-1H-imidazol-2-yl]-7-oxoheptyl]carbamic acid
CID 121387820
1-(3-imidazol-1-ylpropyl)-4-phenyl-5-(1H-pyrazol-5-yl)pyrrolidine-2,3-dione
CID 123694862
N-[[4-(1-methylimidazol-2-yl)-2,5-dioxoimidazolidin-4-yl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 136572399
(5S)-5-[3-(3-imidazol-1-yl-4-methylphenyl)-1H-pyrazol-5-yl]pyrrolidin-2-one
CID 141430354
N-[[2,5-dihydroxy-4-(1-methylimidazol-2-yl)imidazolidin-4-yl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 156385384
N-[4-[(1S)-1-(2-methylimidazol-1-yl)ethyl]phenyl]-3-(4-methyl-1H-pyrazol-5-yl)propanamide
CID 171801360

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-2-benzyl-7-[(1-methylimidazol-2-yl)methyl]-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid?
The IUPAC name of (1R,2R,4S)-2-benzyl-7-[(1-methylimidazol-2-yl)methyl]-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid (CID 155940918) is (1R,2R,4S)-2-benzyl-7-[(1-methylimidazol-2-yl)methyl]-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid.
What is the SMILES notation for (1R,2R,4S)-2-benzyl-7-[(1-methylimidazol-2-yl)methyl]-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid?
The canonical SMILES for (1R,2R,4S)-2-benzyl-7-[(1-methylimidazol-2-yl)methyl]-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid is Cn1ccnc1CN1[C@H]2CC[C@@H]1[C@](Cc1ccccc1)(C(=O)NCc1ccn[nH]1)C2.O=CO.
What is the InChIKey of (1R,2R,4S)-2-benzyl-7-[(1-methylimidazol-2-yl)methyl]-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid?
The InChIKey is SNCRBSFZOVABDM-YKFYTZNQSA-N. The full InChI is InChI=1S/C23H28N6O.CH2O2/c1-28-12-11-24-21(28)16-29-19-7-8-20(29)23(14-19,13-17-5-3-2-4-6-17)22(30)25-15-18-9-10-26-27-18;2-1-3/h2-6,9-12,19-20H,7-8,13-16H2,1H3,(H,25,30)(H,26,27);1H,(H,2,3)/t19-,20+,23+;/m0./s1.
What are the key properties of (1R,2R,4S)-2-benzyl-7-[(1-methylimidazol-2-yl)methyl]-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid?
(1R,2R,4S)-2-benzyl-7-[(1-methylimidazol-2-yl)methyl]-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid has a molecular weight of 450.54 g/mol, XLogP of 2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-2-benzyl-7-[(1-methylimidazol-2-yl)methyl]-N-(1H-pyrazol-5-ylmethyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide;formic acid is sourced from PubChem (CID 155940918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).