azane;ethyl 5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxylate;5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxamide

C54H46N12O3 — CID 161382134

IUPACazane;ethyl 5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxylate;5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxamide
SMILESCCOC(=O)c1cncc(-c2nnc(NCc3ccccn3)c3c(-c4ccccc4)cccc23)c1.N.NC(=O)c1cncc(-c2nnc(NCc3ccccn3)c3c(-c4ccccc4)cccc23)c1
InChIInChI=1S/C28H23N5O2.C26H20N6O.H3N/c1-2-35-28(34)21-15-20(16-29-17-21)26-24-13-8-12-23(19-9-4-3-5-10-19)25(24)27(33-32-26)31-18-22-11-6-7-14-30-22;27-25(33)19-13-18(14-28-15-19)24-22-11-6-10-21(17-7-2-1-3-8-17)23(22)26(32-31-24)30-16-20-9-4-5-12-29-20;/h3-17H,2,18H2,1H3,(H,31,33);1-15H,16H2,(H2,27,33)(H,30,32);1H3
InChIKeyBCRMMHOMBHLPHP-UHFFFAOYSA-N
MW911.04 g/mol
LogP10.17
Rot. Bonds13

About azane;ethyl 5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxylate;5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxamide

azane;ethyl 5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxylate;5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxamide (PubChem CID 161382134) has the molecular formula C54H46N12O3 and a molecular weight of 911.04 g/mol. Its IUPAC name is azane;ethyl 5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxylate;5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Nameazane;ethyl 5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxylate;5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxamide
PubChem CID161382134
Molecular FormulaC54H46N12O3
Molecular Weight911.04 g/mol
Exact Mass910.38
IUPAC Nameazane;ethyl 5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxylate;5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxamide
SMILESCCOC(=O)c1cncc(-c2nnc(NCc3ccccn3)c3c(-c4ccccc4)cccc23)c1.N.NC(=O)c1cncc(-c2nnc(NCc3ccccn3)c3c(-c4ccccc4)cccc23)c1
InChIInChI=1S/C28H23N5O2.C26H20N6O.H3N/c1-2-35-28(34)21-15-20(16-29-17-21)26-24-13-8-12-23(19-9-4-3-5-10-19)25(24)27(33-32-26)31-18-22-11-6-7-14-30-22;27-25(33)19-13-18(14-28-15-19)24-22-11-6-10-21(17-7-2-1-3-8-17)23(22)26(32-31-24)30-16-20-9-4-5-12-29-20;/h3-17H,2,18H2,1H3,(H,31,33);1-15H,16H2,(H2,27,33)(H,30,32);1H3
InChIKeyBCRMMHOMBHLPHP-UHFFFAOYSA-N
XLogP10.17
TPSA231.57 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.04
LogP ≤ 510.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze azane;ethyl 5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxylate;5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of azane;ethyl 5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxylate;5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of azane;ethyl 5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxylate;5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxamide (CID 161382134) is azane;ethyl 5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxylate;5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for azane;ethyl 5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxylate;5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for azane;ethyl 5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxylate;5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxamide is CCOC(=O)c1cncc(-c2nnc(NCc3ccccn3)c3c(-c4ccccc4)cccc23)c1.N.NC(=O)c1cncc(-c2nnc(NCc3ccccn3)c3c(-c4ccccc4)cccc23)c1.
What is the InChIKey of azane;ethyl 5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxylate;5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxamide?
The InChIKey is BCRMMHOMBHLPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O2.C26H20N6O.H3N/c1-2-35-28(34)21-15-20(16-29-17-21)26-24-13-8-12-23(19-9-4-3-5-10-19)25(24)27(33-32-26)31-18-22-11-6-7-14-30-22;27-25(33)19-13-18(14-28-15-19)24-22-11-6-10-21(17-7-2-1-3-8-17)23(22)26(32-31-24)30-16-20-9-4-5-12-29-20;/h3-17H,2,18H2,1H3,(H,31,33);1-15H,16H2,(H2,27,33)(H,30,32);1H3.
What are the key properties of azane;ethyl 5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxylate;5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxamide?
azane;ethyl 5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxylate;5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxamide has a molecular weight of 911.04 g/mol, XLogP of 10.17, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for azane;ethyl 5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxylate;5-[5-phenyl-4-(pyridin-2-ylmethylamino)phthalazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 161382134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).