benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[4-(oxetan-3-yl)piperazin-1-yl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

C42H47ClN8O4 — CID 164519892

IUPACbenzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[4-(oxetan-3-yl)piperazin-1-yl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
SMILESN#CC[C@H]1CN(c2nc(OCC3(N4CCN(C5COC5)CC4)CC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C42H47ClN8O4/c43-35-10-4-8-31-9-5-11-37(38(31)35)48-17-13-34-36(25-48)45-40(55-29-42(14-15-42)50-21-18-47(19-22-50)33-27-53-28-33)46-39(34)49-20-23-51(32(24-49)12-16-44)41(52)54-26-30-6-2-1-3-7-30/h1-11,32-33H,12-15,17-29H2/t32-/m0/s1
InChIKeyDMEFUCMQWMFJES-YTTGMZPUSA-N
MW763.34 g/mol
LogP5.51
Rot. Bonds10

About benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[4-(oxetan-3-yl)piperazin-1-yl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[4-(oxetan-3-yl)piperazin-1-yl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 164519892) has the molecular formula C42H47ClN8O4 and a molecular weight of 763.34 g/mol. Its IUPAC name is benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[4-(oxetan-3-yl)piperazin-1-yl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[4-(oxetan-3-yl)piperazin-1-yl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
PubChem CID164519892
Molecular FormulaC42H47ClN8O4
Molecular Weight763.34 g/mol
Exact Mass762.34
IUPAC Namebenzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[4-(oxetan-3-yl)piperazin-1-yl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
SMILESN#CC[C@H]1CN(c2nc(OCC3(N4CCN(C5COC5)CC4)CC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C42H47ClN8O4/c43-35-10-4-8-31-9-5-11-37(38(31)35)48-17-13-34-36(25-48)45-40(55-29-42(14-15-42)50-21-18-47(19-22-50)33-27-53-28-33)46-39(34)49-20-23-51(32(24-49)12-16-44)41(52)54-26-30-6-2-1-3-7-30/h1-11,32-33H,12-15,17-29H2/t32-/m0/s1
InChIKeyDMEFUCMQWMFJES-YTTGMZPUSA-N
XLogP5.51
TPSA110.53 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.34
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[4-(oxetan-3-yl)piperazin-1-yl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[4-(oxetan-3-yl)piperazin-1-yl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 175575313
benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 164519902
benzyl (2S)-2-(cyanomethyl)-4-[7-(8-ethylnaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 164519839
benzyl (2S)-2-(cyanomethyl)-4-[7-[8-(difluoromethyl)naphthalen-1-yl]-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 164519964
(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(2,5-dimethylpyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 175575352
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[3-(methylamino)azetidin-1-yl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 164519870
benzyl (2S)-2-(cyanomethyl)-4-[7-(3-methoxycarbonylnaphthalen-1-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 164519732
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(4-methylpiperazin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetonitrile
CID 164519891
2-(cyanomethyl)-4-[7-(8-ethylnaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175575334
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-diethoxyphosphorylacetyl)piperazin-2-yl]acetonitrile
CID 169127721
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]but-2-enoyl]piperazin-2-yl]acetonitrile
CID 176509807
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-3-(3-methyl-1,2,4-oxadiazol-5-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
CID 169128065

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[4-(oxetan-3-yl)piperazin-1-yl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The IUPAC name of benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[4-(oxetan-3-yl)piperazin-1-yl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (CID 164519892) is benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[4-(oxetan-3-yl)piperazin-1-yl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[4-(oxetan-3-yl)piperazin-1-yl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[4-(oxetan-3-yl)piperazin-1-yl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is N#CC[C@H]1CN(c2nc(OCC3(N4CCN(C5COC5)CC4)CC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[4-(oxetan-3-yl)piperazin-1-yl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
The InChIKey is DMEFUCMQWMFJES-YTTGMZPUSA-N. The full InChI is InChI=1S/C42H47ClN8O4/c43-35-10-4-8-31-9-5-11-37(38(31)35)48-17-13-34-36(25-48)45-40(55-29-42(14-15-42)50-21-18-47(19-22-50)33-27-53-28-33)46-39(34)49-20-23-51(32(24-49)12-16-44)41(52)54-26-30-6-2-1-3-7-30/h1-11,32-33H,12-15,17-29H2/t32-/m0/s1.
What are the key properties of benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[4-(oxetan-3-yl)piperazin-1-yl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?
benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[4-(oxetan-3-yl)piperazin-1-yl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 763.34 g/mol, XLogP of 5.51, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[4-(oxetan-3-yl)piperazin-1-yl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 164519892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).