tert-butyl 4-[3-(1-cyanoethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C33H45N7O5 — CID 170355611

IUPACtert-butyl 4-[3-(1-cyanoethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C#N)C1CN(c2nc(OC[C@@H]3CCN(C)C3)nc3c2CCN(C(=O)OC(C)(C)C)C3)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C33H45N7O5/c1-23(17-34)28-20-38(15-16-40(28)32(42)44-21-24-9-7-6-8-10-24)29-26-12-14-39(31(41)45-33(2,3)4)19-27(26)35-30(36-29)43-22-25-11-13-37(5)18-25/h6-10,23,25,28H,11-16,18-22H2,1-5H3/t23?,25-,28?/m1/s1
InChIKeyCNPXZPJMJOLAKU-XSGAYFKKSA-N
MW619.77 g/mol
LogP4.09
Rot. Bonds7

About tert-butyl 4-[3-(1-cyanoethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 4-[3-(1-cyanoethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 170355611) has the molecular formula C33H45N7O5 and a molecular weight of 619.77 g/mol. Its IUPAC name is tert-butyl 4-[3-(1-cyanoethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(1-cyanoethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID170355611
Molecular FormulaC33H45N7O5
Molecular Weight619.77 g/mol
Exact Mass619.35
IUPAC Nametert-butyl 4-[3-(1-cyanoethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCC(C#N)C1CN(c2nc(OC[C@@H]3CCN(C)C3)nc3c2CCN(C(=O)OC(C)(C)C)C3)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C33H45N7O5/c1-23(17-34)28-20-38(15-16-40(28)32(42)44-21-24-9-7-6-8-10-24)29-26-12-14-39(31(41)45-33(2,3)4)19-27(26)35-30(36-29)43-22-25-11-13-37(5)18-25/h6-10,23,25,28H,11-16,18-22H2,1-5H3/t23?,25-,28?/m1/s1
InChIKeyCNPXZPJMJOLAKU-XSGAYFKKSA-N
XLogP4.09
TPSA124.36 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.77
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[3-(1-cyanoethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-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

benzyl 4-[2-cyano-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 134326362
benzyl 4-[3-(cyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[[1-[3-(3-methoxy-3-oxopropoxy)propyl]pyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 174236707
4-[(3S)-3-(cyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 134325896
benzyl 4-[(3S)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-[(2-methylpyrazolidin-1-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 175456931
tert-butyl 4-[3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 166056854
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-(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-chloro-4-[(3R)-3-cyano-4-phenylmethoxycarbonylpiperazin-1-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 162467077
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
tert-butyl 4-[(3R)-3-(isocyanomethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 140851593
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
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 158570309

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(1-cyanoethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of tert-butyl 4-[3-(1-cyanoethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 170355611) is tert-butyl 4-[3-(1-cyanoethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(1-cyanoethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(1-cyanoethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CC(C#N)C1CN(c2nc(OC[C@@H]3CCN(C)C3)nc3c2CCN(C(=O)OC(C)(C)C)C3)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 4-[3-(1-cyanoethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is CNPXZPJMJOLAKU-XSGAYFKKSA-N. The full InChI is InChI=1S/C33H45N7O5/c1-23(17-34)28-20-38(15-16-40(28)32(42)44-21-24-9-7-6-8-10-24)29-26-12-14-39(31(41)45-33(2,3)4)19-27(26)35-30(36-29)43-22-25-11-13-37(5)18-25/h6-10,23,25,28H,11-16,18-22H2,1-5H3/t23?,25-,28?/m1/s1.
What are the key properties of tert-butyl 4-[3-(1-cyanoethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
tert-butyl 4-[3-(1-cyanoethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 619.77 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(1-cyanoethyl)-4-phenylmethoxycarbonylpiperazin-1-yl]-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 170355611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).