2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

C23H20N6O5 — CID 135994630

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESO=C1CC(C(=O)Nc2ccc([N+](=O)[O-])cc2)c2c(nc(N3CCc4ccccc4C3)[nH]c2=O)N1
InChIInChI=1S/C23H20N6O5/c30-18-11-17(21(31)24-15-5-7-16(8-6-15)29(33)34)19-20(25-18)26-23(27-22(19)32)28-10-9-13-3-1-2-4-14(13)12-28/h1-8,17H,9-12H2,(H,24,31)(H2,25,26,27,30,32)
InChIKeyYEUODQXSACZNHW-UHFFFAOYSA-N
MW460.45 g/mol
LogP2.31
Rot. Bonds4

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (PubChem CID 135994630) has the molecular formula C23H20N6O5 and a molecular weight of 460.45 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
PubChem CID135994630
Molecular FormulaC23H20N6O5
Molecular Weight460.45 g/mol
Exact Mass460.15
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
SMILESO=C1CC(C(=O)Nc2ccc([N+](=O)[O-])cc2)c2c(nc(N3CCc4ccccc4C3)[nH]c2=O)N1
InChIInChI=1S/C23H20N6O5/c30-18-11-17(21(31)24-15-5-7-16(8-6-15)29(33)34)19-20(25-18)26-23(27-22(19)32)28-10-9-13-3-1-2-4-14(13)12-28/h1-8,17H,9-12H2,(H,24,31)(H2,25,26,27,30,32)
InChIKeyYEUODQXSACZNHW-UHFFFAOYSA-N
XLogP2.31
TPSA150.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.45
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methyl-3-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135994683
(5R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxyphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135886017
(5S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dioxo-N-(4-prop-1-en-2-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135886104
(5R)-N-(1,3-benzodioxol-5-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135886225
N-(2-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135646572
(5R)-N-(2-chlorophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135886127
(5R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dioxo-N-[3-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135952570
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxyphenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135646567
(5R)-N-(2-chloro-4-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136875874
(5S)-N-(3-nitrophenyl)-4,7-dioxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135882068
(5S)-2-(4-chloroanilino)-N-(4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 136876019
2-(2,3-dihydroindol-1-yl)-4,7-dioxo-N-(4-propan-2-ylphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide
CID 135993984

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide (CID 135994630) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is O=C1CC(C(=O)Nc2ccc([N+](=O)[O-])cc2)c2c(nc(N3CCc4ccccc4C3)[nH]c2=O)N1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is YEUODQXSACZNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O5/c30-18-11-17(21(31)24-15-5-7-16(8-6-15)29(33)34)19-20(25-18)26-23(27-22(19)32)28-10-9-13-3-1-2-4-14(13)12-28/h1-8,17H,9-12H2,(H,24,31)(H2,25,26,27,30,32).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 460.45 g/mol, XLogP of 2.31, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-nitrophenyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 135994630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).