tert-butyl (2S,4R)-2-[[4-[4-benzyl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4-methoxypyrrolidine-1-carboxylate

C41H49N7O4 — CID 155124615

IUPACtert-butyl (2S,4R)-2-[[4-[4-benzyl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@@H]1C[C@@H](COc2nc3c(c(N4CCN(Cc5ccccc5)C(CC#N)C4)n2)CCN(c2cccc4ccccc24)C3)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C41H49N7O4/c1-41(2,3)52-40(49)48-26-33(50-4)23-32(48)28-51-39-43-36-27-46(37-16-10-14-30-13-8-9-15-34(30)37)20-18-35(36)38(44-39)47-22-21-45(31(25-47)17-19-42)24-29-11-6-5-7-12-29/h5-16,31-33H,17-18,20-28H2,1-4H3/t31?,32-,33+/m0/s1
InChIKeyWXXXVISAZSKAFA-ADIDXWPESA-N
MW703.89 g/mol
LogP6.20
Rot. Bonds9

About tert-butyl (2S,4R)-2-[[4-[4-benzyl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4-methoxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[[4-[4-benzyl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4-methoxypyrrolidine-1-carboxylate (PubChem CID 155124615) has the molecular formula C41H49N7O4 and a molecular weight of 703.89 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[4-[4-benzyl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[[4-[4-benzyl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4-methoxypyrrolidine-1-carboxylate
PubChem CID155124615
Molecular FormulaC41H49N7O4
Molecular Weight703.89 g/mol
Exact Mass703.38
IUPAC Nametert-butyl (2S,4R)-2-[[4-[4-benzyl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@@H]1C[C@@H](COc2nc3c(c(N4CCN(Cc5ccccc5)C(CC#N)C4)n2)CCN(c2cccc4ccccc24)C3)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C41H49N7O4/c1-41(2,3)52-40(49)48-26-33(50-4)23-32(48)28-51-39-43-36-27-46(37-16-10-14-30-13-8-9-15-34(30)37)20-18-35(36)38(44-39)47-22-21-45(31(25-47)17-19-42)24-29-11-6-5-7-12-29/h5-16,31-33H,17-18,20-28H2,1-4H3/t31?,32-,33+/m0/s1
InChIKeyWXXXVISAZSKAFA-ADIDXWPESA-N
XLogP6.20
TPSA107.29 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.89
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (2S,4R)-2-[[4-[4-benzyl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4-methoxypyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[4-[3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 140851399
(2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 134325649
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 2-(cyanomethyl)-4-[2-[[(2S,4R)-4-fluoro-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;benzyl 2-(cyanomethyl)-4-[2-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 158009738
tert-butyl (2S)-4-[2-[[(2S,4R)-4-[2-[2-(2-benzylsulfonyloxyethoxy)ethoxy]ethoxy]-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 155776338
[(2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl] benzoate
CID 138637937
tert-butyl 2-[[4-[3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-5,5-dimethylmorpholine-4-carboxylate
CID 175081985
(2S)-2-(cyanomethyl)-4-[2-[[1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]cyclopropyl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175099409
benzyl (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 138638389
tert-butyl 2-(cyanomethyl)-4-[7-(3-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 134335868
benzyl 4-[2-[[(2R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 140851838
tert-butyl (2S)-4-[7-(3-acetyloxynaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
CID 155678962

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[[4-[4-benzyl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[[4-[4-benzyl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4-methoxypyrrolidine-1-carboxylate (CID 155124615) is tert-butyl (2S,4R)-2-[[4-[4-benzyl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[[4-[4-benzyl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[[4-[4-benzyl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4-methoxypyrrolidine-1-carboxylate is CO[C@@H]1C[C@@H](COc2nc3c(c(N4CCN(Cc5ccccc5)C(CC#N)C4)n2)CCN(c2cccc4ccccc24)C3)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2S,4R)-2-[[4-[4-benzyl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is WXXXVISAZSKAFA-ADIDXWPESA-N. The full InChI is InChI=1S/C41H49N7O4/c1-41(2,3)52-40(49)48-26-33(50-4)23-32(48)28-51-39-43-36-27-46(37-16-10-14-30-13-8-9-15-34(30)37)20-18-35(36)38(44-39)47-22-21-45(31(25-47)17-19-42)24-29-11-6-5-7-12-29/h5-16,31-33H,17-18,20-28H2,1-4H3/t31?,32-,33+/m0/s1.
What are the key properties of tert-butyl (2S,4R)-2-[[4-[4-benzyl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4-methoxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[[4-[4-benzyl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 703.89 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[[4-[4-benzyl-3-(cyanomethyl)piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 155124615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).