benzyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C26H29N5O2 — CID 42855529

IUPACbenzyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCN(C)c1nc(N2CCc3ccccc3C2)nc2c1CN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C26H29N5O2/c1-29(2)24-22-17-31(26(32)33-18-19-8-4-3-5-9-19)15-13-23(22)27-25(28-24)30-14-12-20-10-6-7-11-21(20)16-30/h3-11H,12-18H2,1-2H3
InChIKeyDGTURUSHNCUTDB-UHFFFAOYSA-N
MW443.55 g/mol
LogP3.80
Rot. Bonds4

About benzyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

benzyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 42855529) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is benzyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID42855529
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC Namebenzyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCN(C)c1nc(N2CCc3ccccc3C2)nc2c1CN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C26H29N5O2/c1-29(2)24-22-17-31(26(32)33-18-19-8-4-3-5-9-19)15-13-23(22)27-25(28-24)30-14-12-20-10-6-7-11-21(20)16-30/h3-11H,12-18H2,1-2H3
InChIKeyDGTURUSHNCUTDB-UHFFFAOYSA-N
XLogP3.80
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
[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
benzyl 4-(4-methoxyphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 46050275
benzyl 4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 42855421
benzyl 2-(4-methylpiperidin-1-yl)-4-phenoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 46050415
N-benzyl-4-(dimethylamino)-2-[4-(4-fluorophenyl)piperazin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 46072747
benzyl 4-chloro-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 86613161
1-[4-(dimethylamino)-2-morpholin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenoxyethanone
CID 42855724
benzyl 8-methyl-3,5-dipyrrolidin-1-yl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-12-carboxylate
CID 10766397
N-benzyl-4-(dimethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 7288433
[4-(dimethylamino)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-(2-methylphenyl)methanone
CID 46050652

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of benzyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 42855529) is benzyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for benzyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for benzyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is CN(C)c1nc(N2CCc3ccccc3C2)nc2c1CN(C(=O)OCc1ccccc1)CC2.
What is the InChIKey of benzyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is DGTURUSHNCUTDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-29(2)24-22-17-31(26(32)33-18-19-8-4-3-5-9-19)15-13-23(22)27-25(28-24)30-14-12-20-10-6-7-11-21(20)16-30/h3-11H,12-18H2,1-2H3.
What are the key properties of benzyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
benzyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 443.55 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(dimethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 42855529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).