N-[(1S)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-3-aminopyrazine-2-carboxamide

C27H24N6O3 — CID 118004081

IUPACN-[(1S)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-3-aminopyrazine-2-carboxamide
SMILESCC(=O)NCC#Cc1cccc2cc([C@H](C)NC(=O)c3nccnc3N)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C27H24N6O3/c1-17(32-26(35)24-25(28)31-15-14-30-24)22-16-20-9-6-8-19(10-7-13-29-18(2)34)23(20)27(36)33(22)21-11-4-3-5-12-21/h3-6,8-9,11-12,14-17H,13H2,1-2H3,(H2,28,31)(H,29,34)(H,32,35)/t17-/m0/s1
InChIKeyOKFQZDXIAQSACH-KRWDZBQOSA-N
MW480.53 g/mol
LogP2.34
Rot. Bonds5

About N-[(1S)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-3-aminopyrazine-2-carboxamide

N-[(1S)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-3-aminopyrazine-2-carboxamide (PubChem CID 118004081) has the molecular formula C27H24N6O3 and a molecular weight of 480.53 g/mol. Its IUPAC name is N-[(1S)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-3-aminopyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-3-aminopyrazine-2-carboxamide
PubChem CID118004081
Molecular FormulaC27H24N6O3
Molecular Weight480.53 g/mol
Exact Mass480.19
IUPAC NameN-[(1S)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-3-aminopyrazine-2-carboxamide
SMILESCC(=O)NCC#Cc1cccc2cc([C@H](C)NC(=O)c3nccnc3N)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C27H24N6O3/c1-17(32-26(35)24-25(28)31-15-14-30-24)22-16-20-9-6-8-19(10-7-13-29-18(2)34)23(20)27(36)33(22)21-11-4-3-5-12-21/h3-6,8-9,11-12,14-17H,13H2,1-2H3,(H2,28,31)(H,29,34)(H,32,35)/t17-/m0/s1
InChIKeyOKFQZDXIAQSACH-KRWDZBQOSA-N
XLogP2.34
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-[(1R)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-aminoimidazo[1,2-b]pyridazine-3-carboxamide
CID 118004264
N-[3-[3-[1-[(3-aminopyrazin-2-yl)methoxymethylamino]ethyl]-1-oxo-2-phenylisoquinolin-8-yl]prop-2-ynyl]acetamide
CID 167225545
3-amino-N-[1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide
CID 118003663
3-amino-N-[(1S)-1-[4-oxo-5-[3-[[(2R)-oxolane-2-carbonyl]amino]prop-1-ynyl]-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide
CID 118004154
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-(1-oxo-8-pent-1-ynyl-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 171358541
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
3-aminopyrazine-2-carboxamide;N-[3-(3-ethyl-1-oxo-2-phenylisoquinolin-8-yl)prop-2-ynyl]methanesulfonamide
CID 144926665
3-amino-N-[(1R)-1-[1-oxo-2-phenyl-8-(2-pyridin-3-ylethynyl)isoquinolin-3-yl]ethyl]-6-(3H-pyrrol-5-yl)pyrazine-2-carboxamide
CID 118032373

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-3-aminopyrazine-2-carboxamide?
The IUPAC name of N-[(1S)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-3-aminopyrazine-2-carboxamide (CID 118004081) is N-[(1S)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-3-aminopyrazine-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-3-aminopyrazine-2-carboxamide?
The canonical SMILES for N-[(1S)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-3-aminopyrazine-2-carboxamide is CC(=O)NCC#Cc1cccc2cc([C@H](C)NC(=O)c3nccnc3N)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of N-[(1S)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-3-aminopyrazine-2-carboxamide?
The InChIKey is OKFQZDXIAQSACH-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H24N6O3/c1-17(32-26(35)24-25(28)31-15-14-30-24)22-16-20-9-6-8-19(10-7-13-29-18(2)34)23(20)27(36)33(22)21-11-4-3-5-12-21/h3-6,8-9,11-12,14-17H,13H2,1-2H3,(H2,28,31)(H,29,34)(H,32,35)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-3-aminopyrazine-2-carboxamide?
N-[(1S)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-3-aminopyrazine-2-carboxamide has a molecular weight of 480.53 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[8-(3-acetamidoprop-1-ynyl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-3-aminopyrazine-2-carboxamide is sourced from PubChem (CID 118004081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).