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

C37H41N7O3 — CID 138611316

IUPAC(2S)-4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESCc1cccc2cccc(N3CCc4c(nc(OC[C@@H]5CCCN5Cc5ccccc5)nc4N4CCN(C(=O)O)[C@@H](CC#N)C4)C3)c12
InChIInChI=1S/C37H41N7O3/c1-26-8-5-11-28-12-6-14-33(34(26)28)42-19-16-31-32(24-42)39-36(40-35(31)43-20-21-44(37(45)46)29(23-43)15-17-38)47-25-30-13-7-18-41(30)22-27-9-3-2-4-10-27/h2-6,8-12,14,29-30H,7,13,15-16,18-25H2,1H3,(H,45,46)/t29-,30-/m0/s1
InChIKeyCCOSWAWAAZOLNW-KYJUHHDHSA-N
MW631.78 g/mol
LogP5.63
Rot. Bonds8

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

(2S)-4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (PubChem CID 138611316) has the molecular formula C37H41N7O3 and a molecular weight of 631.78 g/mol. Its IUPAC name is (2S)-4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
PubChem CID138611316
Molecular FormulaC37H41N7O3
Molecular Weight631.78 g/mol
Exact Mass631.33
IUPAC Name(2S)-4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESCc1cccc2cccc(N3CCc4c(nc(OC[C@@H]5CCCN5Cc5ccccc5)nc4N4CCN(C(=O)O)[C@@H](CC#N)C4)C3)c12
InChIInChI=1S/C37H41N7O3/c1-26-8-5-11-28-12-6-14-33(34(26)28)42-19-16-31-32(24-42)39-36(40-35(31)43-20-21-44(37(45)46)29(23-43)15-17-38)47-25-30-13-7-18-41(30)22-27-9-3-2-4-10-27/h2-6,8-12,14,29-30H,7,13,15-16,18-25H2,1H3,(H,45,46)/t29-,30-/m0/s1
InChIKeyCCOSWAWAAZOLNW-KYJUHHDHSA-N
XLogP5.63
TPSA109.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.78
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (CID 138611316) is (2S)-4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is Cc1cccc2cccc(N3CCc4c(nc(OC[C@@H]5CCCN5Cc5ccccc5)nc4N4CCN(C(=O)O)[C@@H](CC#N)C4)C3)c12.
What is the InChIKey of (2S)-4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
The InChIKey is CCOSWAWAAZOLNW-KYJUHHDHSA-N. The full InChI is InChI=1S/C37H41N7O3/c1-26-8-5-11-28-12-6-14-33(34(26)28)42-19-16-31-32(24-42)39-36(40-35(31)43-20-21-44(37(45)46)29(23-43)15-17-38)47-25-30-13-7-18-41(30)22-27-9-3-2-4-10-27/h2-6,8-12,14,29-30H,7,13,15-16,18-25H2,1H3,(H,45,46)/t29-,30-/m0/s1.
What are the key properties of (2S)-4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?
(2S)-4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid has a molecular weight of 631.78 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 138611316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).