benzyl 4-[2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C37H43FN6O3 — CID 134335878

IUPACbenzyl 4-[2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1cc(N2CCc3c(nc(OCCN4CCC[C@@H](F)C4)nc3N3CCN(C(=O)OCc4ccccc4)CC3)C2)c2ccccc2c1
InChIInChI=1S/C37H43FN6O3/c1-27-22-29-10-5-6-12-31(29)34(23-27)44-15-13-32-33(25-44)39-36(46-21-20-41-14-7-11-30(38)24-41)40-35(32)42-16-18-43(19-17-42)37(45)47-26-28-8-3-2-4-9-28/h2-6,8-10,12,22-23,30H,7,11,13-21,24-26H2,1H3/t30-/m1/s1
InChIKeyZQNNVCRNYJXBDS-SSEXGKCCSA-N
MW638.79 g/mol
LogP5.77
Rot. Bonds8

About benzyl 4-[2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

benzyl 4-[2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 134335878) has the molecular formula C37H43FN6O3 and a molecular weight of 638.79 g/mol. Its IUPAC name is benzyl 4-[2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID134335878
Molecular FormulaC37H43FN6O3
Molecular Weight638.79 g/mol
Exact Mass638.34
IUPAC Namebenzyl 4-[2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCc1cc(N2CCc3c(nc(OCCN4CCC[C@@H](F)C4)nc3N3CCN(C(=O)OCc4ccccc4)CC3)C2)c2ccccc2c1
InChIInChI=1S/C37H43FN6O3/c1-27-22-29-10-5-6-12-31(29)34(23-27)44-15-13-32-33(25-44)39-36(46-21-20-41-14-7-11-30(38)24-41)40-35(32)42-16-18-43(19-17-42)37(45)47-26-28-8-3-2-4-9-28/h2-6,8-10,12,22-23,30H,7,11,13-21,24-26H2,1H3/t30-/m1/s1
InChIKeyZQNNVCRNYJXBDS-SSEXGKCCSA-N
XLogP5.77
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.79
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze benzyl 4-[2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 134335878) is benzyl 4-[2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is Cc1cc(N2CCc3c(nc(OCCN4CCC[C@@H](F)C4)nc3N3CCN(C(=O)OCc4ccccc4)CC3)C2)c2ccccc2c1.
What is the InChIKey of benzyl 4-[2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is ZQNNVCRNYJXBDS-SSEXGKCCSA-N. The full InChI is InChI=1S/C37H43FN6O3/c1-27-22-29-10-5-6-12-31(29)34(23-27)44-15-13-32-33(25-44)39-36(46-21-20-41-14-7-11-30(38)24-41)40-35(32)42-16-18-43(19-17-42)37(45)47-26-28-8-3-2-4-9-28/h2-6,8-10,12,22-23,30H,7,11,13-21,24-26H2,1H3/t30-/m1/s1.
What are the key properties of benzyl 4-[2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?
benzyl 4-[2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 638.79 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[2-[(3R)-3-fluoropiperidin-1-yl]ethoxy]-7-(3-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 134335878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).