4-[(1R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide

C26H22N4O2 — CID 155370478

IUPAC4-[(1R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(NCc1cccnc1)c1ccc([C@@H]2CC2C(=O)Nc2ccc3cnccc3c2)cc1
InChIInChI=1S/C26H22N4O2/c31-25(29-15-17-2-1-10-27-14-17)19-5-3-18(4-6-19)23-13-24(23)26(32)30-22-8-7-21-16-28-11-9-20(21)12-22/h1-12,14,16,23-24H,13,15H2,(H,29,31)(H,30,32)/t23-,24?/m0/s1
InChIKeyNLOWOCIPCAUDSF-UXMRNZNESA-N
MW422.49 g/mol
LogP4.30
Rot. Bonds6

About 4-[(1R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide

4-[(1R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 155370478) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 4-[(1R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[(1R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide
PubChem CID155370478
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC Name4-[(1R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide
SMILESO=C(NCc1cccnc1)c1ccc([C@@H]2CC2C(=O)Nc2ccc3cnccc3c2)cc1
InChIInChI=1S/C26H22N4O2/c31-25(29-15-17-2-1-10-27-14-17)19-5-3-18(4-6-19)23-13-24(23)26(32)30-22-8-7-21-16-28-11-9-20(21)12-22/h1-12,14,16,23-24H,13,15H2,(H,29,31)(H,30,32)/t23-,24?/m0/s1
InChIKeyNLOWOCIPCAUDSF-UXMRNZNESA-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,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-4-ylmethyl)benzamide
CID 142446993
4-[(1R,2R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 142446879
4-[2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]benzoic acid
CID 135349582
N-isoquinolin-6-yl-2-pyridin-4-ylcyclopropane-1-carboxamide
CID 135200030
sulfane;trans-(1S,2S)-N-isoquinolin-6-yl-2-phenylcyclopropane-1-carboxamide
CID 159567121
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
N-isoquinolin-6-yl-2-[4-(thiophene-2-carbonyl)phenyl]cyclopropane-1-carboxamide
CID 135199989
(1R,6S)-3,4-dimethyl-6-[[4-(pyridin-3-ylmethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1130084
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
2-fluoro-5-[(1R,2R)-2-(2-isoquinolin-6-ylacetyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide
CID 161481362

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 4-[(1R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide (CID 155370478) is 4-[(1R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 4-[(1R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 4-[(1R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide is O=C(NCc1cccnc1)c1ccc([C@@H]2CC2C(=O)Nc2ccc3cnccc3c2)cc1.
What is the InChIKey of 4-[(1R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is NLOWOCIPCAUDSF-UXMRNZNESA-N. The full InChI is InChI=1S/C26H22N4O2/c31-25(29-15-17-2-1-10-27-14-17)19-5-3-18(4-6-19)23-13-24(23)26(32)30-22-8-7-21-16-28-11-9-20(21)12-22/h1-12,14,16,23-24H,13,15H2,(H,29,31)(H,30,32)/t23-,24?/m0/s1.
What are the key properties of 4-[(1R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide?
4-[(1R)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-3-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)-2-(isoquinolin-6-ylcarbamoyl)cyclopropyl]-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 155370478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).