ethyl formate;3-[1-[[3-[5-[(1-formylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile;methane;3-[6-oxo-1-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile

C61H62N12O7 — CID 159762147

IUPACethyl formate;3-[1-[[3-[5-[(1-formylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile;methane;3-[6-oxo-1-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile
SMILESC.CCOC=O.N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCC5CCN(C=O)CC5)cn4)c3)n2)c1.N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCC5CCNCC5)cn4)c3)n2)c1
InChIInChI=1S/C29H26N6O3.C28H26N6O2.C3H6O2.CH4/c30-15-22-3-1-5-24(13-22)27-7-8-28(37)35(33-27)18-23-4-2-6-25(14-23)29-31-16-26(17-32-29)38-19-21-9-11-34(20-36)12-10-21;29-15-21-3-1-5-23(13-21)26-7-8-27(35)34(33-26)18-22-4-2-6-24(14-22)28-31-16-25(17-32-28)36-19-20-9-11-30-12-10-20;1-2-5-3-4;/h1-8,13-14,16-17,20-21H,9-12,18-19H2;1-8,13-14,16-17,20,30H,9-12,18-19H2;3H,2H2,1H3;1H4
InChIKeyNFALKEJJPMJKKF-UHFFFAOYSA-N
MW1075.24 g/mol
LogP8.02
Rot. Bonds17

About ethyl formate;3-[1-[[3-[5-[(1-formylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile;methane;3-[6-oxo-1-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile

ethyl formate;3-[1-[[3-[5-[(1-formylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile;methane;3-[6-oxo-1-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile (PubChem CID 159762147) has the molecular formula C61H62N12O7 and a molecular weight of 1075.24 g/mol. Its IUPAC name is ethyl formate;3-[1-[[3-[5-[(1-formylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile;methane;3-[6-oxo-1-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile.

Molecular Properties

Compound Nameethyl formate;3-[1-[[3-[5-[(1-formylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile;methane;3-[6-oxo-1-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile
PubChem CID159762147
Molecular FormulaC61H62N12O7
Molecular Weight1075.24 g/mol
Exact Mass1074.49
IUPAC Nameethyl formate;3-[1-[[3-[5-[(1-formylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile;methane;3-[6-oxo-1-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile
SMILESC.CCOC=O.N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCC5CCN(C=O)CC5)cn4)c3)n2)c1.N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCC5CCNCC5)cn4)c3)n2)c1
InChIInChI=1S/C29H26N6O3.C28H26N6O2.C3H6O2.CH4/c30-15-22-3-1-5-24(13-22)27-7-8-28(37)35(33-27)18-23-4-2-6-25(14-23)29-31-16-26(17-32-29)38-19-21-9-11-34(20-36)12-10-21;29-15-21-3-1-5-23(13-21)26-7-8-27(35)34(33-26)18-22-4-2-6-24(14-22)28-31-16-25(17-32-28)36-19-20-9-11-30-12-10-20;1-2-5-3-4;/h1-8,13-14,16-17,20-21H,9-12,18-19H2;1-8,13-14,16-17,20,30H,9-12,18-19H2;3H,2H2,1H3;1H4
InChIKeyNFALKEJJPMJKKF-UHFFFAOYSA-N
XLogP8.02
TPSA246.02 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001075.24
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze ethyl formate;3-[1-[[3-[5-[(1-formylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile;methane;3-[6-oxo-1-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl formate;3-[1-[[3-[5-[(1-formylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile;methane;3-[6-oxo-1-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile?
The IUPAC name of ethyl formate;3-[1-[[3-[5-[(1-formylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile;methane;3-[6-oxo-1-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile (CID 159762147) is ethyl formate;3-[1-[[3-[5-[(1-formylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile;methane;3-[6-oxo-1-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile.
What is the SMILES notation for ethyl formate;3-[1-[[3-[5-[(1-formylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile;methane;3-[6-oxo-1-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile?
The canonical SMILES for ethyl formate;3-[1-[[3-[5-[(1-formylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile;methane;3-[6-oxo-1-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile is C.CCOC=O.N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCC5CCN(C=O)CC5)cn4)c3)n2)c1.N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCC5CCNCC5)cn4)c3)n2)c1.
What is the InChIKey of ethyl formate;3-[1-[[3-[5-[(1-formylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile;methane;3-[6-oxo-1-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile?
The InChIKey is NFALKEJJPMJKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O3.C28H26N6O2.C3H6O2.CH4/c30-15-22-3-1-5-24(13-22)27-7-8-28(37)35(33-27)18-23-4-2-6-25(14-23)29-31-16-26(17-32-29)38-19-21-9-11-34(20-36)12-10-21;29-15-21-3-1-5-23(13-21)26-7-8-27(35)34(33-26)18-22-4-2-6-24(14-22)28-31-16-25(17-32-28)36-19-20-9-11-30-12-10-20;1-2-5-3-4;/h1-8,13-14,16-17,20-21H,9-12,18-19H2;1-8,13-14,16-17,20,30H,9-12,18-19H2;3H,2H2,1H3;1H4.
What are the key properties of ethyl formate;3-[1-[[3-[5-[(1-formylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile;methane;3-[6-oxo-1-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile?
ethyl formate;3-[1-[[3-[5-[(1-formylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile;methane;3-[6-oxo-1-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile has a molecular weight of 1075.24 g/mol, XLogP of 8.02, 17 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;3-[1-[[3-[5-[(1-formylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile;methane;3-[6-oxo-1-[[3-[5-(piperidin-4-ylmethoxy)pyrimidin-2-yl]phenyl]methyl]pyridazin-3-yl]benzonitrile is sourced from PubChem (CID 159762147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).