N-[3-[3-[1-[(3-aminopyrazin-2-yl)methoxymethylamino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]prop-2-ynyl]acetamide

C28H28N6O3 — CID 167225545

IUPACN-[3-[3-[1-[(3-aminopyrazin-2-yl)methoxymethylamino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]prop-2-ynyl]acetamide
SMILESCC(=O)NCC#Cc1cccc2cc(C(C)NCOCc3nccnc3N)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C28H28N6O3/c1-19(33-18-37-17-24-27(29)32-15-14-31-24)25-16-22-9-6-8-21(10-7-13-30-20(2)35)26(22)28(36)34(25)23-11-4-3-5-12-23/h3-6,8-9,11-12,14-16,19,33H,13,17-18H2,1-2H3,(H2,29,32)(H,30,35)
InChIKeyTYCQVXIZTIGJRN-UHFFFAOYSA-N
MW496.57 g/mol
LogP2.68
Rot. Bonds8

About N-[3-[3-[1-[(3-aminopyrazin-2-yl)methoxymethylamino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]prop-2-ynyl]acetamide

N-[3-[3-[1-[(3-aminopyrazin-2-yl)methoxymethylamino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]prop-2-ynyl]acetamide (PubChem CID 167225545) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is N-[3-[3-[1-[(3-aminopyrazin-2-yl)methoxymethylamino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]prop-2-ynyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-[1-[(3-aminopyrazin-2-yl)methoxymethylamino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]prop-2-ynyl]acetamide
PubChem CID167225545
Molecular FormulaC28H28N6O3
Molecular Weight496.57 g/mol
Exact Mass496.22
IUPAC NameN-[3-[3-[1-[(3-aminopyrazin-2-yl)methoxymethylamino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]prop-2-ynyl]acetamide
SMILESCC(=O)NCC#Cc1cccc2cc(C(C)NCOCc3nccnc3N)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C28H28N6O3/c1-19(33-18-37-17-24-27(29)32-15-14-31-24)25-16-22-9-6-8-21(10-7-13-30-20(2)35)26(22)28(36)34(25)23-11-4-3-5-12-23/h3-6,8-9,11-12,14-16,19,33H,13,17-18H2,1-2H3,(H2,29,32)(H,30,35)
InChIKeyTYCQVXIZTIGJRN-UHFFFAOYSA-N
XLogP2.68
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-3-aminopyrazine-2-carboxamide
CID 118004081
N-[(1R)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-aminoimidazo[1,2-b]pyridazine-3-carboxamide
CID 118004264
3-amino-N-[1-(8-but-1-ynyl-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazine-2-carboxamide
CID 123738786
3-amino-N-[(1S)-1-[8-[3-(methanesulfonamido)prop-1-ynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazine-2-carboxamide
CID 118004083
N-[(1S)-1-[5-(3-acetamidoprop-1-ynyl)-4-oxo-3-phenylquinazolin-2-yl]ethyl]-7-amino-1,6-naphthyridine-8-carboxamide
CID 118003530
7-amino-N-[(1S)-1-[1-oxo-8-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-2-phenylisoquinolin-3-yl]ethyl]-1,6-naphthyridine-8-carboxamide
CID 118004093
2-amino-N-[1-[8-[3-[(3,5-dioxocyclohexanecarbonyl)amino]prop-1-ynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 123445053
2-amino-N-[1-(1-oxo-8-pent-1-ynyl-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 171358541
3-aminopyrazine-2-carboxamide;N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]methanesulfonamide
CID 144926665
3-[1-[(2-amino-3-pyridinyl)methylamino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 78043028
3-[1-[(2-aminopyrazolo[1,5-a]pyrimidin-3-yl)methylamino]ethyl]-8-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethynyl]-2-phenylisoquinolin-1-one
CID 123656793
2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-[4-(prop-2-enoylamino)but-1-ynyl]isoquinolin-3-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide;methane
CID 159101021

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[1-[(3-aminopyrazin-2-yl)methoxymethylamino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]prop-2-ynyl]acetamide?
The IUPAC name of N-[3-[3-[1-[(3-aminopyrazin-2-yl)methoxymethylamino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]prop-2-ynyl]acetamide (CID 167225545) is N-[3-[3-[1-[(3-aminopyrazin-2-yl)methoxymethylamino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]prop-2-ynyl]acetamide.
What is the SMILES notation for N-[3-[3-[1-[(3-aminopyrazin-2-yl)methoxymethylamino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]prop-2-ynyl]acetamide?
The canonical SMILES for N-[3-[3-[1-[(3-aminopyrazin-2-yl)methoxymethylamino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]prop-2-ynyl]acetamide is CC(=O)NCC#Cc1cccc2cc(C(C)NCOCc3nccnc3N)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of N-[3-[3-[1-[(3-aminopyrazin-2-yl)methoxymethylamino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]prop-2-ynyl]acetamide?
The InChIKey is TYCQVXIZTIGJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3/c1-19(33-18-37-17-24-27(29)32-15-14-31-24)25-16-22-9-6-8-21(10-7-13-30-20(2)35)26(22)28(36)34(25)23-11-4-3-5-12-23/h3-6,8-9,11-12,14-16,19,33H,13,17-18H2,1-2H3,(H2,29,32)(H,30,35).
What are the key properties of N-[3-[3-[1-[(3-aminopyrazin-2-yl)methoxymethylamino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]prop-2-ynyl]acetamide?
N-[3-[3-[1-[(3-aminopyrazin-2-yl)methoxymethylamino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]prop-2-ynyl]acetamide has a molecular weight of 496.57 g/mol, XLogP of 2.68, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[1-[(3-aminopyrazin-2-yl)methoxymethylamino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]prop-2-ynyl]acetamide is sourced from PubChem (CID 167225545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).