(2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1,2,3-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

C33H41N7O3 — CID 175579668

IUPAC(2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1,2,3-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESCc1cccc2cccc(N3CCc4c(nc(OC[C@]5(C)C(C)CCN5C)nc4N4CCN(C(=O)O)[C@@H](CC#N)C4)C3)c12
InChIInChI=1S/C33H41N7O3/c1-22-7-5-8-24-9-6-10-28(29(22)24)38-16-13-26-27(20-38)35-31(43-21-33(3)23(2)12-15-37(33)4)36-30(26)39-17-18-40(32(41)42)25(19-39)11-14-34/h5-10,23,25H,11-13,15-21H2,1-4H3,(H,41,42)/t23?,25-,33+/m0/s1
InChIKeyGJFORDOIBGLAGQ-YVUOSCINSA-N
MW583.74 g/mol
LogP4.69
Rot. Bonds6

About (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1,2,3-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

(2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1,2,3-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 175579668) has the molecular formula C33H41N7O3 and a molecular weight of 583.74 g/mol. Its IUPAC name is (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1,2,3-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1,2,3-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
PubChem CID175579668
Molecular FormulaC33H41N7O3
Molecular Weight583.74 g/mol
Exact Mass583.33
IUPAC Name(2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1,2,3-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
SMILESCc1cccc2cccc(N3CCc4c(nc(OC[C@]5(C)C(C)CCN5C)nc4N4CCN(C(=O)O)[C@@H](CC#N)C4)C3)c12
InChIInChI=1S/C33H41N7O3/c1-22-7-5-8-24-9-6-10-28(29(22)24)38-16-13-26-27(20-38)35-31(43-21-33(3)23(2)12-15-37(33)4)36-30(26)39-17-18-40(32(41)42)25(19-39)11-14-34/h5-10,23,25H,11-13,15-21H2,1-4H3,(H,41,42)/t23?,25-,33+/m0/s1
InChIKeyGJFORDOIBGLAGQ-YVUOSCINSA-N
XLogP4.69
TPSA109.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.74
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1,2,3-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-[[(3S)-3-(methoxymethyl)-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 163937234
2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175271612
(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-(2,5-dimethylpyrrolidin-1-yl)cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 175575352
2-(cyanomethyl)-4-[7-(8-ethylnaphthalen-1-yl)-2-[(1-pyrrolidin-1-ylcyclopropyl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175575334
2-(cyanomethyl)-4-[2-[[1-[2-(dimethylamino)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175575367
2-(cyanomethyl)-4-[2-[[1-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175575379
(2S)-2-(cyanomethyl)-4-[2-[[1-[(3S)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175575376
2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[2-[[(2S,4R)-4-methoxy-1,2-dimethylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 146478435
2-(cyanomethyl)-4-[2-[[1-[3-(dimethylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175575369
(2S)-2-(cyanomethyl)-4-[2-[[1-[(2S)-1-methylpyrrolidin-2-yl]cyclopropyl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 175104886
N-[3-[(2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]buta-1,3-dien-2-yl]acetamide
CID 154927332
2-[1-[(E)-but-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 134326606

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1,2,3-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1,2,3-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 175579668) is (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1,2,3-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1,2,3-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1,2,3-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is Cc1cccc2cccc(N3CCc4c(nc(OC[C@]5(C)C(C)CCN5C)nc4N4CCN(C(=O)O)[C@@H](CC#N)C4)C3)c12.
What is the InChIKey of (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1,2,3-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is GJFORDOIBGLAGQ-YVUOSCINSA-N. The full InChI is InChI=1S/C33H41N7O3/c1-22-7-5-8-24-9-6-10-28(29(22)24)38-16-13-26-27(20-38)35-31(43-21-33(3)23(2)12-15-37(33)4)36-30(26)39-17-18-40(32(41)42)25(19-39)11-14-34/h5-10,23,25H,11-13,15-21H2,1-4H3,(H,41,42)/t23?,25-,33+/m0/s1.
What are the key properties of (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1,2,3-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?
(2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1,2,3-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 583.74 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1,2,3-trimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175579668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).