4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid

C21H24ClN5O4 — CID 155124592

IUPAC4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid
SMILESCOC(=O)C1CN(c2nc(Cl)nc3c2CCN(Cc2ccccc2)C3)CCN1C(=O)O
InChIInChI=1S/C21H24ClN5O4/c1-31-19(28)17-13-26(9-10-27(17)21(29)30)18-15-7-8-25(11-14-5-3-2-4-6-14)12-16(15)23-20(22)24-18/h2-6,17H,7-13H2,1H3,(H,29,30)
InChIKeyZZZRYSOFDMWFTA-UHFFFAOYSA-N
MW445.91 g/mol
LogP2.03
Rot. Bonds4

About 4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid

4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid (PubChem CID 155124592) has the molecular formula C21H24ClN5O4 and a molecular weight of 445.91 g/mol. Its IUPAC name is 4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid
PubChem CID155124592
Molecular FormulaC21H24ClN5O4
Molecular Weight445.91 g/mol
Exact Mass445.15
IUPAC Name4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid
SMILESCOC(=O)C1CN(c2nc(Cl)nc3c2CCN(Cc2ccccc2)C3)CCN1C(=O)O
InChIInChI=1S/C21H24ClN5O4/c1-31-19(28)17-13-26(9-10-27(17)21(29)30)18-15-7-8-25(11-14-5-3-2-4-6-14)12-16(15)23-20(22)24-18/h2-6,17H,7-13H2,1H3,(H,29,30)
InChIKeyZZZRYSOFDMWFTA-UHFFFAOYSA-N
XLogP2.03
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid with MolForge

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Related Compounds

2-chloro-4-[(3R)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 175579789
(2S)-4-[7-benzyl-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 175494617
1-(7-benzyl-2-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 92565033
[(2S)-1-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)pyrrolidin-2-yl]methanol
CID 137363251
tert-butyl 4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[7-benzyl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 159548901
tert-butyl 4-(7-benzyl-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 134325648
tert-butyl 2-chloro-4-[(3S)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 140851819
methyl 4-benzyl-1-(cyclopentanecarbonyl)piperazine-2-carboxylate
CID 44783614
benzyl 4-(2-chloro-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylate;ethane
CID 145405071
7-benzyl-2-propan-2-yl-4-pyrrolidin-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 46953773
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-7-benzyl-N,N-dimethyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine
CID 110214349
tert-butyl (2S)-4-(7-benzyl-2-chloro-3-cyano-6,8-dihydro-5H-1,7-naphthyridin-4-yl)-2-methylpiperazine-1-carboxylate
CID 156665611

Frequently Asked Questions

What is the IUPAC name of 4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid?
The IUPAC name of 4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid (CID 155124592) is 4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid is COC(=O)C1CN(c2nc(Cl)nc3c2CCN(Cc2ccccc2)C3)CCN1C(=O)O.
What is the InChIKey of 4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid?
The InChIKey is ZZZRYSOFDMWFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O4/c1-31-19(28)17-13-26(9-10-27(17)21(29)30)18-15-7-8-25(11-14-5-3-2-4-6-14)12-16(15)23-20(22)24-18/h2-6,17H,7-13H2,1H3,(H,29,30).
What are the key properties of 4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid?
4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid has a molecular weight of 445.91 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-benzyl-2-chloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl)-2-methoxycarbonylpiperazine-1-carboxylic acid is sourced from PubChem (CID 155124592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).