tert-butyl 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-carboxylate;(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

C52H72N14O8 — CID 135373149

IUPACtert-butyl 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-carboxylate;(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)O)[C@@H](CC#N)C3)n1)CCNC2.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C32H43N7O5.C20H29N7O3/c1-32(2,3)44-30(40)38-16-13-26-27(20-38)34-29(42-22-25-11-8-15-36(25)4)35-28(26)37-17-18-39(24(19-37)12-14-33)31(41)43-21-23-9-6-5-7-10-23;1-25-8-2-3-15(25)13-30-19-23-17-11-22-7-5-16(17)18(24-19)26-9-10-27(20(28)29)14(12-26)4-6-21/h5-7,9-10,24-25H,8,11-13,15-22H2,1-4H3;14-15,22H,2-5,7-13H2,1H3,(H,28,29)/t24-,25-;14-,15-/m00/s1
InChIKeyCRBBKPMVLMMZLS-RQGRGACSSA-N
MW1021.24 g/mol
LogP4.66
Rot. Bonds12

About tert-butyl 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-carboxylate;(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

tert-butyl 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-carboxylate;(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 135373149) has the molecular formula C52H72N14O8 and a molecular weight of 1021.24 g/mol. Its IUPAC name is tert-butyl 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-carboxylate;(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 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-carboxylate;(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
PubChem CID135373149
Molecular FormulaC52H72N14O8
Molecular Weight1021.24 g/mol
Exact Mass1020.57
IUPAC Nametert-butyl 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-carboxylate;(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)O)[C@@H](CC#N)C3)n1)CCNC2.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C32H43N7O5.C20H29N7O3/c1-32(2,3)44-30(40)38-16-13-26-27(20-38)34-29(42-22-25-11-8-15-36(25)4)35-28(26)37-17-18-39(24(19-37)12-14-33)31(41)43-21-23-9-6-5-7-10-23;1-25-8-2-3-15(25)13-30-19-23-17-11-22-7-5-16(17)18(24-19)26-9-10-27(20(28)29)14(12-26)4-6-21/h5-7,9-10,24-25H,8,11-13,15-22H2,1-4H3;14-15,22H,2-5,7-13H2,1H3,(H,28,29)/t24-,25-;14-,15-/m00/s1
InChIKeyCRBBKPMVLMMZLS-RQGRGACSSA-N
XLogP4.66
TPSA242.21 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001021.24
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze tert-butyl 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-carboxylate;(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 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-carboxylate;(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of tert-butyl 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-carboxylate;(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 135373149) is tert-butyl 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-carboxylate;(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for tert-butyl 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-carboxylate;(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for tert-butyl 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-carboxylate;(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)O)[C@@H](CC#N)C3)n1)CCNC2.CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 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-carboxylate;(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is CRBBKPMVLMMZLS-RQGRGACSSA-N. The full InChI is InChI=1S/C32H43N7O5.C20H29N7O3/c1-32(2,3)44-30(40)38-16-13-26-27(20-38)34-29(42-22-25-11-8-15-36(25)4)35-28(26)37-17-18-39(24(19-37)12-14-33)31(41)43-21-23-9-6-5-7-10-23;1-25-8-2-3-15(25)13-30-19-23-17-11-22-7-5-16(17)18(24-19)26-9-10-27(20(28)29)14(12-26)4-6-21/h5-7,9-10,24-25H,8,11-13,15-22H2,1-4H3;14-15,22H,2-5,7-13H2,1H3,(H,28,29)/t24-,25-;14-,15-/m00/s1.
What are the key properties of tert-butyl 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-carboxylate;(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
tert-butyl 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-carboxylate;(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 1021.24 g/mol, XLogP of 4.66, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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-carboxylate;(2S)-2-(cyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 135373149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).