N-[[2-[(Z)-3-amino-1,4-dioxopent-2-en-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5-cyano-6-oxo-1H-pyrimidine-2-carboxamide

C21H20N6O4 — CID 145471711

IUPACN-[[2-[(Z)-3-amino-1,4-dioxopent-2-en-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5-cyano-6-oxo-1H-pyrimidine-2-carboxamide
SMILESCC(=O)/C(N)=C(\C=O)N1CCc2ccc(CNC(=O)c3ncc(C#N)c(=O)[nH]3)cc2C1
InChIInChI=1S/C21H20N6O4/c1-12(29)18(23)17(11-28)27-5-4-14-3-2-13(6-15(14)10-27)8-25-21(31)19-24-9-16(7-22)20(30)26-19/h2-3,6,9,11H,4-5,8,10,23H2,1H3,(H,25,31)(H,24,26,30)/b18-17-
InChIKeyMLSDILNAJQNSQP-ZCXUNETKSA-N
MW420.43 g/mol
LogP-0.11
Rot. Bonds6

About N-[[2-[(Z)-3-amino-1,4-dioxopent-2-en-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5-cyano-6-oxo-1H-pyrimidine-2-carboxamide

N-[[2-[(Z)-3-amino-1,4-dioxopent-2-en-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5-cyano-6-oxo-1H-pyrimidine-2-carboxamide (PubChem CID 145471711) has the molecular formula C21H20N6O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is N-[[2-[(Z)-3-amino-1,4-dioxopent-2-en-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5-cyano-6-oxo-1H-pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[[2-[(Z)-3-amino-1,4-dioxopent-2-en-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5-cyano-6-oxo-1H-pyrimidine-2-carboxamide
PubChem CID145471711
Molecular FormulaC21H20N6O4
Molecular Weight420.43 g/mol
Exact Mass420.15
IUPAC NameN-[[2-[(Z)-3-amino-1,4-dioxopent-2-en-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5-cyano-6-oxo-1H-pyrimidine-2-carboxamide
SMILESCC(=O)/C(N)=C(\C=O)N1CCc2ccc(CNC(=O)c3ncc(C#N)c(=O)[nH]3)cc2C1
InChIInChI=1S/C21H20N6O4/c1-12(29)18(23)17(11-28)27-5-4-14-3-2-13(6-15(14)10-27)8-25-21(31)19-24-9-16(7-22)20(30)26-19/h2-3,6,9,11H,4-5,8,10,23H2,1H3,(H,25,31)(H,24,26,30)/b18-17-
InChIKeyMLSDILNAJQNSQP-ZCXUNETKSA-N
XLogP-0.11
TPSA162.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[[2-[(Z)-3-amino-1,4-dioxopent-2-en-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5-cyano-6-oxo-1H-pyrimidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(Z)-3-amino-1,4-dioxopent-2-en-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5-cyano-6-oxo-1H-pyrimidine-2-carboxamide?
The IUPAC name of N-[[2-[(Z)-3-amino-1,4-dioxopent-2-en-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5-cyano-6-oxo-1H-pyrimidine-2-carboxamide (CID 145471711) is N-[[2-[(Z)-3-amino-1,4-dioxopent-2-en-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5-cyano-6-oxo-1H-pyrimidine-2-carboxamide.
What is the SMILES notation for N-[[2-[(Z)-3-amino-1,4-dioxopent-2-en-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5-cyano-6-oxo-1H-pyrimidine-2-carboxamide?
The canonical SMILES for N-[[2-[(Z)-3-amino-1,4-dioxopent-2-en-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5-cyano-6-oxo-1H-pyrimidine-2-carboxamide is CC(=O)/C(N)=C(\C=O)N1CCc2ccc(CNC(=O)c3ncc(C#N)c(=O)[nH]3)cc2C1.
What is the InChIKey of N-[[2-[(Z)-3-amino-1,4-dioxopent-2-en-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5-cyano-6-oxo-1H-pyrimidine-2-carboxamide?
The InChIKey is MLSDILNAJQNSQP-ZCXUNETKSA-N. The full InChI is InChI=1S/C21H20N6O4/c1-12(29)18(23)17(11-28)27-5-4-14-3-2-13(6-15(14)10-27)8-25-21(31)19-24-9-16(7-22)20(30)26-19/h2-3,6,9,11H,4-5,8,10,23H2,1H3,(H,25,31)(H,24,26,30)/b18-17-.
What are the key properties of N-[[2-[(Z)-3-amino-1,4-dioxopent-2-en-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5-cyano-6-oxo-1H-pyrimidine-2-carboxamide?
N-[[2-[(Z)-3-amino-1,4-dioxopent-2-en-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5-cyano-6-oxo-1H-pyrimidine-2-carboxamide has a molecular weight of 420.43 g/mol, XLogP of -0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(Z)-3-amino-1,4-dioxopent-2-en-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]methyl]-5-cyano-6-oxo-1H-pyrimidine-2-carboxamide is sourced from PubChem (CID 145471711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).