N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[4-cyano-1-[1-(4-cyanophenyl)cyclopropyl]piperidin-4-yl]oxamide

C33H30N8O2 — CID 155477741

IUPACN-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[4-cyano-1-[1-(4-cyanophenyl)cyclopropyl]piperidin-4-yl]oxamide
SMILESCc1ccncc1-c1cc(N)c2cnc(NC(=O)C(=O)NC3(C#N)CCN(C4(c5ccc(C#N)cc5)CC4)CC3)cc2c1
InChIInChI=1S/C33H30N8O2/c1-21-6-11-37-18-26(21)23-14-24-16-29(38-19-27(24)28(36)15-23)39-30(42)31(43)40-32(20-35)9-12-41(13-10-32)33(7-8-33)25-4-2-22(17-34)3-5-25/h2-6,11,14-16,18-19H,7-10,12-13,36H2,1H3,(H,40,43)(H,38,39,42)
InChIKeyCTUXTOXUYWUTGR-UHFFFAOYSA-N
MW570.66 g/mol
LogP4.16
Rot. Bonds5

About N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[4-cyano-1-[1-(4-cyanophenyl)cyclopropyl]piperidin-4-yl]oxamide

N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[4-cyano-1-[1-(4-cyanophenyl)cyclopropyl]piperidin-4-yl]oxamide (PubChem CID 155477741) has the molecular formula C33H30N8O2 and a molecular weight of 570.66 g/mol. Its IUPAC name is N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[4-cyano-1-[1-(4-cyanophenyl)cyclopropyl]piperidin-4-yl]oxamide.

Molecular Properties

Compound NameN-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[4-cyano-1-[1-(4-cyanophenyl)cyclopropyl]piperidin-4-yl]oxamide
PubChem CID155477741
Molecular FormulaC33H30N8O2
Molecular Weight570.66 g/mol
Exact Mass570.25
IUPAC NameN-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[4-cyano-1-[1-(4-cyanophenyl)cyclopropyl]piperidin-4-yl]oxamide
SMILESCc1ccncc1-c1cc(N)c2cnc(NC(=O)C(=O)NC3(C#N)CCN(C4(c5ccc(C#N)cc5)CC4)CC3)cc2c1
InChIInChI=1S/C33H30N8O2/c1-21-6-11-37-18-26(21)23-14-24-16-29(38-19-27(24)28(36)15-23)39-30(42)31(43)40-32(20-35)9-12-41(13-10-32)33(7-8-33)25-4-2-22(17-34)3-5-25/h2-6,11,14-16,18-19H,7-10,12-13,36H2,1H3,(H,40,43)(H,38,39,42)
InChIKeyCTUXTOXUYWUTGR-UHFFFAOYSA-N
XLogP4.16
TPSA160.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.66
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 44473103
CID 44473103
CID 135342628
CID 135342628
CID 135343141
CID 135343141
CID 140921451
CID 140921451
CID 135342770
CID 135342770
CID 142345559
CID 142345559
CID 154623718
CID 154623718
CID 67975076
CID 67975076
CID 135342319
CID 135342319
CID 135342326
CID 135342326
CID 135342356
CID 135342356
CID 135342405
CID 135342405

Frequently Asked Questions

What is the IUPAC name of N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[4-cyano-1-[1-(4-cyanophenyl)cyclopropyl]piperidin-4-yl]oxamide?
The IUPAC name of N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[4-cyano-1-[1-(4-cyanophenyl)cyclopropyl]piperidin-4-yl]oxamide (CID 155477741) is N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[4-cyano-1-[1-(4-cyanophenyl)cyclopropyl]piperidin-4-yl]oxamide.
What is the SMILES notation for N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[4-cyano-1-[1-(4-cyanophenyl)cyclopropyl]piperidin-4-yl]oxamide?
The canonical SMILES for N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[4-cyano-1-[1-(4-cyanophenyl)cyclopropyl]piperidin-4-yl]oxamide is Cc1ccncc1-c1cc(N)c2cnc(NC(=O)C(=O)NC3(C#N)CCN(C4(c5ccc(C#N)cc5)CC4)CC3)cc2c1.
What is the InChIKey of N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[4-cyano-1-[1-(4-cyanophenyl)cyclopropyl]piperidin-4-yl]oxamide?
The InChIKey is CTUXTOXUYWUTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N8O2/c1-21-6-11-37-18-26(21)23-14-24-16-29(38-19-27(24)28(36)15-23)39-30(42)31(43)40-32(20-35)9-12-41(13-10-32)33(7-8-33)25-4-2-22(17-34)3-5-25/h2-6,11,14-16,18-19H,7-10,12-13,36H2,1H3,(H,40,43)(H,38,39,42).
What are the key properties of N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[4-cyano-1-[1-(4-cyanophenyl)cyclopropyl]piperidin-4-yl]oxamide?
N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[4-cyano-1-[1-(4-cyanophenyl)cyclopropyl]piperidin-4-yl]oxamide has a molecular weight of 570.66 g/mol, XLogP of 4.16, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-amino-6-(4-methyl-3-pyridinyl)isoquinolin-3-yl]-N'-[4-cyano-1-[1-(4-cyanophenyl)cyclopropyl]piperidin-4-yl]oxamide is sourced from PubChem (CID 155477741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).