benzyl (2R)-4-[2-[[(2R)-1-ethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate

C38H43N7O3 — CID 140851605

IUPACbenzyl (2R)-4-[2-[[(2R)-1-ethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OC[C@H]3CCCN3CC)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C38H43N7O3/c1-3-42-19-10-15-30(42)27-47-37-40-34-25-43(35-17-9-14-29-13-7-8-16-32(29)35)20-18-33(34)36(41-37)44-21-22-45(31(24-44)23-39-2)38(46)48-26-28-11-5-4-6-12-28/h4-9,11-14,16-17,30-31H,3,10,15,18-27H2,1H3/t30-,31+/m1/s1
InChIKeyNWUOGZKQTVXSLF-JSOSNVBQSA-N
MW645.81 g/mol
LogP5.80
Rot. Bonds9

About benzyl (2R)-4-[2-[[(2R)-1-ethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate

benzyl (2R)-4-[2-[[(2R)-1-ethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (PubChem CID 140851605) has the molecular formula C38H43N7O3 and a molecular weight of 645.81 g/mol. Its IUPAC name is benzyl (2R)-4-[2-[[(2R)-1-ethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-4-[2-[[(2R)-1-ethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
PubChem CID140851605
Molecular FormulaC38H43N7O3
Molecular Weight645.81 g/mol
Exact Mass645.34
IUPAC Namebenzyl (2R)-4-[2-[[(2R)-1-ethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OC[C@H]3CCCN3CC)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C38H43N7O3/c1-3-42-19-10-15-30(42)27-47-37-40-34-25-43(35-17-9-14-29-13-7-8-16-32(29)35)20-18-33(34)36(41-37)44-21-22-45(31(24-44)23-39-2)38(46)48-26-28-11-5-4-6-12-28/h4-9,11-14,16-17,30-31H,3,10,15,18-27H2,1H3/t30-,31+/m1/s1
InChIKeyNWUOGZKQTVXSLF-JSOSNVBQSA-N
XLogP5.80
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.81
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

benzyl (2R)-4-[7-(7-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 140851523
benzyl (2R)-2-(isocyanomethyl)-4-[8-(2-methylphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate
CID 158122537
benzyl (2R)-4-[7-[3-fluoro-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 140851545
benzyl (2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-8-[8-(trifluoromethyl)naphthalen-1-yl]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]piperazine-1-carboxylate
CID 157371470
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
1-[(2R)-4-[2-[[(2S)-1-(2-hydroxyethyl)pyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;sulfane
CID 159138679
benzyl (2R)-4-[8-(2-fluoronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,9-tetrahydropyrimido[4,5-c]azepin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 158302383
2-[(2S)-2-[[4-[3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]-N,N-dimethylacetamide
CID 140851398
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
benzyl 2-(cyanomethyl)-4-[7-isoquinolin-8-yl-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 175081882
benzyl 4-[2-[[(2S)-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl 2-(isocyanomethyl)-4-[2-[[(2S)-2-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;formaldehyde;formic acid
CID 159033127
2-[[(2S)-1-(cyclopropylmethyl)pyrrolidin-2-yl]methoxy]-4-[3-(isocyanomethyl)piperidin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 158092960

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-4-[2-[[(2R)-1-ethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?
The IUPAC name of benzyl (2R)-4-[2-[[(2R)-1-ethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (CID 140851605) is benzyl (2R)-4-[2-[[(2R)-1-ethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl (2R)-4-[2-[[(2R)-1-ethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl (2R)-4-[2-[[(2R)-1-ethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@H]3CCCN3CC)nc3c2CCN(c2cccc4ccccc24)C3)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-4-[2-[[(2R)-1-ethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?
The InChIKey is NWUOGZKQTVXSLF-JSOSNVBQSA-N. The full InChI is InChI=1S/C38H43N7O3/c1-3-42-19-10-15-30(42)27-47-37-40-34-25-43(35-17-9-14-29-13-7-8-16-32(29)35)20-18-33(34)36(41-37)44-21-22-45(31(24-44)23-39-2)38(46)48-26-28-11-5-4-6-12-28/h4-9,11-14,16-17,30-31H,3,10,15,18-27H2,1H3/t30-,31+/m1/s1.
What are the key properties of benzyl (2R)-4-[2-[[(2R)-1-ethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?
benzyl (2R)-4-[2-[[(2R)-1-ethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate has a molecular weight of 645.81 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-4-[2-[[(2R)-1-ethylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 140851605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).