[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone

C26H28N6O3 — CID 46072642

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone
SMILESCc1ccc(C(=O)N2CCc3nc(N4CCc5ccccc5C4)nc(N(C)C)c3C2)cc1[N+](=O)[O-]
InChIInChI=1S/C26H28N6O3/c1-17-8-9-19(14-23(17)32(34)35)25(33)30-13-11-22-21(16-30)24(29(2)3)28-26(27-22)31-12-10-18-6-4-5-7-20(18)15-31/h4-9,14H,10-13,15-16H2,1-3H3
InChIKeyAJRKYKCNYVBBST-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.52
Rot. Bonds4

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone (PubChem CID 46072642) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone
PubChem CID46072642
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone
SMILESCc1ccc(C(=O)N2CCc3nc(N4CCc5ccccc5C4)nc(N(C)C)c3C2)cc1[N+](=O)[O-]
InChIInChI=1S/C26H28N6O3/c1-17-8-9-19(14-23(17)32(34)35)25(33)30-13-11-22-21(16-30)24(29(2)3)28-26(27-22)31-12-10-18-6-4-5-7-20(18)15-31/h4-9,14H,10-13,15-16H2,1-3H3
InChIKeyAJRKYKCNYVBBST-UHFFFAOYSA-N
XLogP3.52
TPSA95.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.52
H-Bond Donors ≤ 50
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

[4-[ethyl(methyl)amino]-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone
CID 42870829
2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(dimethylamino)-N-ethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 42855641
benzyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 42855529
[4-(dimethylamino)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-methylphenyl)methanone
CID 46050652
[4-(2-fluorophenoxy)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone
CID 46073738
[4-(dimethylamino)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 42855700
[4-(dimethylamino)-2-[4-(2-fluorophenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(3-fluorophenyl)methanone
CID 46051094
[4-(dimethylamino)-2-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46160361
[4-(dimethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-phenylphenyl)methanone
CID 7271526
[4-(dimethylamino)-2-[4-(2-fluorophenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-methylphenyl)methanone
CID 46051098
[4-(dimethylamino)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-thiophen-2-ylmethanone
CID 46050646
(4-chlorophenyl)-[4-(dimethylamino)-2-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 42855500

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone (CID 46072642) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone is Cc1ccc(C(=O)N2CCc3nc(N4CCc5ccccc5C4)nc(N(C)C)c3C2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone?
The InChIKey is AJRKYKCNYVBBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-17-8-9-19(14-23(17)32(34)35)25(33)30-13-11-22-21(16-30)24(29(2)3)28-26(27-22)31-12-10-18-6-4-5-7-20(18)15-31/h4-9,14H,10-13,15-16H2,1-3H3.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone has a molecular weight of 472.55 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 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)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(4-methyl-3-nitrophenyl)methanone is sourced from PubChem (CID 46072642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).