prop-2-enyl 6-[4-[4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxylate

C37H33FN6O5 — CID 164571039

IUPACprop-2-enyl 6-[4-[4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxylate
SMILESC=CCOC(=O)c1ccc(N2CCN(C(=O)c3ccc(-c4ccc(-c5cc(C(=O)N(C)C)c(O)c6ccccc56)nc4)c(F)c3)CC2)nn1
InChIInChI=1S/C37H33FN6O5/c1-4-19-49-37(48)32-13-14-33(41-40-32)43-15-17-44(18-16-43)35(46)23-9-11-25(30(38)20-23)24-10-12-31(39-22-24)28-21-29(36(47)42(2)3)34(45)27-8-6-5-7-26(27)28/h4-14,20-22,45H,1,15-19H2,2-3H3
InChIKeyIRXQIWRCSSZRMA-UHFFFAOYSA-N
MW660.71 g/mol
LogP5.21
Rot. Bonds8

About prop-2-enyl 6-[4-[4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxylate

prop-2-enyl 6-[4-[4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxylate (PubChem CID 164571039) has the molecular formula C37H33FN6O5 and a molecular weight of 660.71 g/mol. Its IUPAC name is prop-2-enyl 6-[4-[4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 6-[4-[4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxylate
PubChem CID164571039
Molecular FormulaC37H33FN6O5
Molecular Weight660.71 g/mol
Exact Mass660.25
IUPAC Nameprop-2-enyl 6-[4-[4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxylate
SMILESC=CCOC(=O)c1ccc(N2CCN(C(=O)c3ccc(-c4ccc(-c5cc(C(=O)N(C)C)c(O)c6ccccc56)nc4)c(F)c3)CC2)nn1
InChIInChI=1S/C37H33FN6O5/c1-4-19-49-37(48)32-13-14-33(41-40-32)43-15-17-44(18-16-43)35(46)23-9-11-25(30(38)20-23)24-10-12-31(39-22-24)28-21-29(36(47)42(2)3)34(45)27-8-6-5-7-26(27)28/h4-14,20-22,45H,1,15-19H2,2-3H3
InChIKeyIRXQIWRCSSZRMA-UHFFFAOYSA-N
XLogP5.21
TPSA129.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.71
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 6-[4-[4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxylate?
The IUPAC name of prop-2-enyl 6-[4-[4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxylate (CID 164571039) is prop-2-enyl 6-[4-[4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxylate.
What is the SMILES notation for prop-2-enyl 6-[4-[4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxylate?
The canonical SMILES for prop-2-enyl 6-[4-[4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxylate is C=CCOC(=O)c1ccc(N2CCN(C(=O)c3ccc(-c4ccc(-c5cc(C(=O)N(C)C)c(O)c6ccccc56)nc4)c(F)c3)CC2)nn1.
What is the InChIKey of prop-2-enyl 6-[4-[4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxylate?
The InChIKey is IRXQIWRCSSZRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33FN6O5/c1-4-19-49-37(48)32-13-14-33(41-40-32)43-15-17-44(18-16-43)35(46)23-9-11-25(30(38)20-23)24-10-12-31(39-22-24)28-21-29(36(47)42(2)3)34(45)27-8-6-5-7-26(27)28/h4-14,20-22,45H,1,15-19H2,2-3H3.
What are the key properties of prop-2-enyl 6-[4-[4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxylate?
prop-2-enyl 6-[4-[4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxylate has a molecular weight of 660.71 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 6-[4-[4-[6-[3-(dimethylcarbamoyl)-4-hydroxynaphthalen-1-yl]-3-pyridinyl]-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxylate is sourced from PubChem (CID 164571039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).