4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-4-ylmethyl)benzamide

C26H22N4O2 — CID 142446993

IUPAC4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-4-ylmethyl)benzamide
SMILESO=C(NCc1ccncc1)c1ccc([C@@H]2C[C@H]2C(=O)Nc2ccc3cnccc3c2)cc1
InChIInChI=1S/C26H22N4O2/c31-25(29-15-17-7-10-27-11-8-17)19-3-1-18(2-4-19)23-14-24(23)26(32)30-22-6-5-21-16-28-12-9-20(21)13-22/h1-13,16,23-24H,14-15H2,(H,29,31)(H,30,32)/t23-,24+/m0/s1
InChIKeyMCJOMFCQVMFEGW-BJKOFHAPSA-N
MW422.49 g/mol
LogP4.30
Rot. Bonds6

About 4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-4-ylmethyl)benzamide

4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-4-ylmethyl)benzamide (PubChem CID 142446993) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-4-ylmethyl)benzamide
PubChem CID142446993
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC Name4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-4-ylmethyl)benzamide
SMILESO=C(NCc1ccncc1)c1ccc([C@@H]2C[C@H]2C(=O)Nc2ccc3cnccc3c2)cc1
InChIInChI=1S/C26H22N4O2/c31-25(29-15-17-7-10-27-11-8-17)19-3-1-18(2-4-19)23-14-24(23)26(32)30-22-6-5-21-16-28-12-9-20(21)13-22/h1-13,16,23-24H,14-15H2,(H,29,31)(H,30,32)/t23-,24+/m0/s1
InChIKeyMCJOMFCQVMFEGW-BJKOFHAPSA-N
XLogP4.30
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide
CID 155370478
4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 142446879
N-isoquinolin-6-yl-2-pyridin-4-ylcyclopropane-1-carboxamide
CID 135200030
4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid
CID 135349582
N-(2-ethylpentyl)-4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzamide
CID 155370547
N-isoquinolin-6-yl-2-[4-(methoxymethyl)phenyl]cyclopropane-1-carboxamide
CID 146436490
sulfane;trans-(1S,2S)-N-isoquinolin-6-yl-2-phenylcyclopropane-1-carboxamide
CID 159567121
N-isoquinolin-6-yl-2-[4-(thiophene-2-carbonyl)phenyl]cyclopropane-1-carboxamide
CID 135199989
tert-butyl 2-[[[4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoyl]amino]methyl]pyrrolidine-1-carboxylate
CID 159412877
benzyl 3-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoate
CID 140944098
[4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]phenyl] morpholine-4-carboxylate
CID 142446837
trans-(1R,2R)-N-isoquinolin-6-yl-2-[4-(piperidin-4-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
CID 135374939

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-4-ylmethyl)benzamide?
The IUPAC name of 4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-4-ylmethyl)benzamide (CID 142446993) is 4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-4-ylmethyl)benzamide.
What is the SMILES notation for 4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-4-ylmethyl)benzamide?
The canonical SMILES for 4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-4-ylmethyl)benzamide is O=C(NCc1ccncc1)c1ccc([C@@H]2C[C@H]2C(=O)Nc2ccc3cnccc3c2)cc1.
What is the InChIKey of 4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-4-ylmethyl)benzamide?
The InChIKey is MCJOMFCQVMFEGW-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H22N4O2/c31-25(29-15-17-7-10-27-11-8-17)19-3-1-18(2-4-19)23-14-24(23)26(32)30-22-6-5-21-16-28-12-9-20(21)13-22/h1-13,16,23-24H,14-15H2,(H,29,31)(H,30,32)/t23-,24+/m0/s1.
What are the key properties of 4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-4-ylmethyl)benzamide?
4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-4-ylmethyl)benzamide has a molecular weight of 422.49 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-4-ylmethyl)benzamide is sourced from PubChem (CID 142446993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).