benzyl (2S)-2-(cyanomethyl)-4-[7-(3-phenylmethoxynaphthalen-1-yl)-2-[1-[(2R)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C44H47N7O4 — CID 175579599

IUPACbenzyl (2S)-2-(cyanomethyl)-4-[7-(3-phenylmethoxynaphthalen-1-yl)-2-[1-[(2R)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(Oc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCN(c1cc(OCc3ccccc3)cc3ccccc13)C2)[C@H]1CCCN1
InChIInChI=1S/C44H47N7O4/c1-31(39-17-10-21-46-39)55-43-47-40-28-49(41-26-36(25-34-15-8-9-16-37(34)41)53-29-32-11-4-2-5-12-32)22-19-38(40)42(48-43)50-23-24-51(35(27-50)18-20-45)44(52)54-30-33-13-6-3-7-14-33/h2-9,11-16,25-26,31,35,39,46H,10,17-19,21-24,27-30H2,1H3/t31?,35-,39+/m0/s1
InChIKeyGRSLTLGVYPZWDV-XSBQDILASA-N
MW737.91 g/mol
LogP7.03
Rot. Bonds11

About benzyl (2S)-2-(cyanomethyl)-4-[7-(3-phenylmethoxynaphthalen-1-yl)-2-[1-[(2R)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

benzyl (2S)-2-(cyanomethyl)-4-[7-(3-phenylmethoxynaphthalen-1-yl)-2-[1-[(2R)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 175579599) has the molecular formula C44H47N7O4 and a molecular weight of 737.91 g/mol. Its IUPAC name is benzyl (2S)-2-(cyanomethyl)-4-[7-(3-phenylmethoxynaphthalen-1-yl)-2-[1-[(2R)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(cyanomethyl)-4-[7-(3-phenylmethoxynaphthalen-1-yl)-2-[1-[(2R)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID175579599
Molecular FormulaC44H47N7O4
Molecular Weight737.91 g/mol
Exact Mass737.37
IUPAC Namebenzyl (2S)-2-(cyanomethyl)-4-[7-(3-phenylmethoxynaphthalen-1-yl)-2-[1-[(2R)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCC(Oc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCN(c1cc(OCc3ccccc3)cc3ccccc13)C2)[C@H]1CCCN1
InChIInChI=1S/C44H47N7O4/c1-31(39-17-10-21-46-39)55-43-47-40-28-49(41-26-36(25-34-15-8-9-16-37(34)41)53-29-32-11-4-2-5-12-32)22-19-38(40)42(48-43)50-23-24-51(35(27-50)18-20-45)44(52)54-30-33-13-6-3-7-14-33/h2-9,11-16,25-26,31,35,39,46H,10,17-19,21-24,27-30H2,1H3/t31?,35-,39+/m0/s1
InChIKeyGRSLTLGVYPZWDV-XSBQDILASA-N
XLogP7.03
TPSA116.08 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.91
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze benzyl (2S)-2-(cyanomethyl)-4-[7-(3-phenylmethoxynaphthalen-1-yl)-2-[1-[(2R)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

benzyl (2S)-2-(cyanomethyl)-4-[2-[1-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 175579694
benzyl 4-[7-(3-phenylmethoxynaphthalen-1-yl)-2-[1-[(2R)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 134326014
benzyl (2S)-2-(cyanomethyl)-4-[2-[methyl-[[(2S)-1-methylpyrrolidin-2-yl]methyl]amino]-7-(3-phenylmethoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 155678943
benzyl (2S)-2-(cyanomethyl)-4-[7-[3-(methoxymethoxy)naphthalen-1-yl]-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 164519897
benzyl (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 138637988
benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 155124575
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
tert-butyl 2-(cyanomethyl)-4-[2-[(2R)-1-(dimethylamino)propan-2-yl]oxy-7-(3-phenoxynaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 134340162
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
benzyl (2S)-2-(cyanomethyl)-4-[2-[3-(dimethylamino)cyclobutyl]oxy-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 156693163
benzyl (2S)-2-(cyanomethyl)-4-[2-[[(2R,5S)-5-methylmorpholin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 175844781
2-[(2S)-4-[7-(3-hydroxynaphthalen-1-yl)-2-[1-[(2R)-1-methylpyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 134326097

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[7-(3-phenylmethoxynaphthalen-1-yl)-2-[1-[(2R)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-[7-(3-phenylmethoxynaphthalen-1-yl)-2-[1-[(2R)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 175579599) is benzyl (2S)-2-(cyanomethyl)-4-[7-(3-phenylmethoxynaphthalen-1-yl)-2-[1-[(2R)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-(cyanomethyl)-4-[7-(3-phenylmethoxynaphthalen-1-yl)-2-[1-[(2R)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-(cyanomethyl)-4-[7-(3-phenylmethoxynaphthalen-1-yl)-2-[1-[(2R)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CC(Oc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCN(c1cc(OCc3ccccc3)cc3ccccc13)C2)[C@H]1CCCN1.
What is the InChIKey of benzyl (2S)-2-(cyanomethyl)-4-[7-(3-phenylmethoxynaphthalen-1-yl)-2-[1-[(2R)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is GRSLTLGVYPZWDV-XSBQDILASA-N. The full InChI is InChI=1S/C44H47N7O4/c1-31(39-17-10-21-46-39)55-43-47-40-28-49(41-26-36(25-34-15-8-9-16-37(34)41)53-29-32-11-4-2-5-12-32)22-19-38(40)42(48-43)50-23-24-51(35(27-50)18-20-45)44(52)54-30-33-13-6-3-7-14-33/h2-9,11-16,25-26,31,35,39,46H,10,17-19,21-24,27-30H2,1H3/t31?,35-,39+/m0/s1.
What are the key properties of benzyl (2S)-2-(cyanomethyl)-4-[7-(3-phenylmethoxynaphthalen-1-yl)-2-[1-[(2R)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
benzyl (2S)-2-(cyanomethyl)-4-[7-(3-phenylmethoxynaphthalen-1-yl)-2-[1-[(2R)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 737.91 g/mol, XLogP of 7.03, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(cyanomethyl)-4-[7-(3-phenylmethoxynaphthalen-1-yl)-2-[1-[(2R)-pyrrolidin-2-yl]ethoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 175579599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).