1-[4-[2-[2-[(6R)-6-fluoropiperidin-2-yl]ethoxy]-7-(6-hydroxyquinolin-8-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C30H36FN7O3 — CID 138637746

IUPAC1-[4-[2-[2-[(6R)-6-fluoropiperidin-2-yl]ethoxy]-7-(6-hydroxyquinolin-8-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCCC3CCC[C@@H](F)N3)nc3c2CCN(c2cc(O)cc4cccnc24)C3)CC1
InChIInChI=1S/C30H36FN7O3/c1-2-27(40)36-12-14-37(15-13-36)29-23-8-11-38(25-18-22(39)17-20-5-4-10-32-28(20)25)19-24(23)34-30(35-29)41-16-9-21-6-3-7-26(31)33-21/h2,4-5,10,17-18,21,26,33,39H,1,3,6-9,11-16,19H2/t21?,26-/m0/s1
InChIKeyOCGORXJVYSWDKP-UQTORGHUSA-N
MW561.66 g/mol
LogP3.33
Rot. Bonds7

About 1-[4-[2-[2-[(6R)-6-fluoropiperidin-2-yl]ethoxy]-7-(6-hydroxyquinolin-8-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[2-[2-[(6R)-6-fluoropiperidin-2-yl]ethoxy]-7-(6-hydroxyquinolin-8-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 138637746) has the molecular formula C30H36FN7O3 and a molecular weight of 561.66 g/mol. Its IUPAC name is 1-[4-[2-[2-[(6R)-6-fluoropiperidin-2-yl]ethoxy]-7-(6-hydroxyquinolin-8-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[2-[2-[(6R)-6-fluoropiperidin-2-yl]ethoxy]-7-(6-hydroxyquinolin-8-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID138637746
Molecular FormulaC30H36FN7O3
Molecular Weight561.66 g/mol
Exact Mass561.29
IUPAC Name1-[4-[2-[2-[(6R)-6-fluoropiperidin-2-yl]ethoxy]-7-(6-hydroxyquinolin-8-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCCC3CCC[C@@H](F)N3)nc3c2CCN(c2cc(O)cc4cccnc24)C3)CC1
InChIInChI=1S/C30H36FN7O3/c1-2-27(40)36-12-14-37(15-13-36)29-23-8-11-38(25-18-22(39)17-20-5-4-10-32-28(20)25)19-24(23)34-30(35-29)41-16-9-21-6-3-7-26(31)33-21/h2,4-5,10,17-18,21,26,33,39H,1,3,6-9,11-16,19H2/t21?,26-/m0/s1
InChIKeyOCGORXJVYSWDKP-UQTORGHUSA-N
XLogP3.33
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.66
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 1-[4-[2-[2-[(6R)-6-fluoropiperidin-2-yl]ethoxy]-7-(6-hydroxyquinolin-8-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-[(6R)-6-fluoropiperidin-2-yl]ethoxy]-7-(6-hydroxyquinolin-8-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[2-[2-[(6R)-6-fluoropiperidin-2-yl]ethoxy]-7-(6-hydroxyquinolin-8-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 138637746) is 1-[4-[2-[2-[(6R)-6-fluoropiperidin-2-yl]ethoxy]-7-(6-hydroxyquinolin-8-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[2-[2-[(6R)-6-fluoropiperidin-2-yl]ethoxy]-7-(6-hydroxyquinolin-8-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[2-[2-[(6R)-6-fluoropiperidin-2-yl]ethoxy]-7-(6-hydroxyquinolin-8-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCCC3CCC[C@@H](F)N3)nc3c2CCN(c2cc(O)cc4cccnc24)C3)CC1.
What is the InChIKey of 1-[4-[2-[2-[(6R)-6-fluoropiperidin-2-yl]ethoxy]-7-(6-hydroxyquinolin-8-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is OCGORXJVYSWDKP-UQTORGHUSA-N. The full InChI is InChI=1S/C30H36FN7O3/c1-2-27(40)36-12-14-37(15-13-36)29-23-8-11-38(25-18-22(39)17-20-5-4-10-32-28(20)25)19-24(23)34-30(35-29)41-16-9-21-6-3-7-26(31)33-21/h2,4-5,10,17-18,21,26,33,39H,1,3,6-9,11-16,19H2/t21?,26-/m0/s1.
What are the key properties of 1-[4-[2-[2-[(6R)-6-fluoropiperidin-2-yl]ethoxy]-7-(6-hydroxyquinolin-8-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[2-[2-[(6R)-6-fluoropiperidin-2-yl]ethoxy]-7-(6-hydroxyquinolin-8-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 561.66 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-[(6R)-6-fluoropiperidin-2-yl]ethoxy]-7-(6-hydroxyquinolin-8-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 138637746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).