1-[4-[2-[2-[(3S)-3-fluoropiperidin-1-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 162769092

IUPAC1-[4-[2-[2-[(3S)-3-fluoropiperidin-1-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(OCCN3CCC[C@H](F)C3)nc3c2CCN(c2cc(O)cc4cccnc24)C3)CC1
InChIInChI=1S/C30H36FN7O3/c1-2-27(40)36-11-13-37(14-12-36)29-24-7-10-38(26-18-23(39)17-21-5-3-8-32-28(21)26)20-25(24)33-30(34-29)41-16-15-35-9-4-6-22(31)19-35/h2-3,5,8,17-18,22,39H,1,4,6-7,9-16,19-20H2/t22-/m0/s1
InChIKeyBCUJOUJJRQMXCQ-QFIPXVFZSA-N
MW561.66 g/mol
LogP2.94
Rot. Bonds7

About 1-[4-[2-[2-[(3S)-3-fluoropiperidin-1-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-[(3S)-3-fluoropiperidin-1-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 162769092) has the molecular formula C30H36FN7O3 and a molecular weight of 561.66 g/mol. Its IUPAC name is 1-[4-[2-[2-[(3S)-3-fluoropiperidin-1-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-[(3S)-3-fluoropiperidin-1-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 CID162769092
Molecular FormulaC30H36FN7O3
Molecular Weight561.66 g/mol
Exact Mass561.29
IUPAC Name1-[4-[2-[2-[(3S)-3-fluoropiperidin-1-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(OCCN3CCC[C@H](F)C3)nc3c2CCN(c2cc(O)cc4cccnc24)C3)CC1
InChIInChI=1S/C30H36FN7O3/c1-2-27(40)36-11-13-37(14-12-36)29-24-7-10-38(26-18-23(39)17-21-5-3-8-32-28(21)26)20-25(24)33-30(34-29)41-16-15-35-9-4-6-22(31)19-35/h2-3,5,8,17-18,22,39H,1,4,6-7,9-16,19-20H2/t22-/m0/s1
InChIKeyBCUJOUJJRQMXCQ-QFIPXVFZSA-N
XLogP2.94
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.66
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[2-[(3S)-3-fluoropiperidin-1-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-[(3S)-3-fluoropiperidin-1-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 162769092) is 1-[4-[2-[2-[(3S)-3-fluoropiperidin-1-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-[(3S)-3-fluoropiperidin-1-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-[(3S)-3-fluoropiperidin-1-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(OCCN3CCC[C@H](F)C3)nc3c2CCN(c2cc(O)cc4cccnc24)C3)CC1.
What is the InChIKey of 1-[4-[2-[2-[(3S)-3-fluoropiperidin-1-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 BCUJOUJJRQMXCQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H36FN7O3/c1-2-27(40)36-11-13-37(14-12-36)29-24-7-10-38(26-18-23(39)17-21-5-3-8-32-28(21)26)20-25(24)33-30(34-29)41-16-15-35-9-4-6-22(31)19-35/h2-3,5,8,17-18,22,39H,1,4,6-7,9-16,19-20H2/t22-/m0/s1.
What are the key properties of 1-[4-[2-[2-[(3S)-3-fluoropiperidin-1-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-[(3S)-3-fluoropiperidin-1-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 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[2-[(3S)-3-fluoropiperidin-1-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 162769092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).