[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid

C27H30N6O3 — CID 67420530

IUPAC[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid
SMILESCN1CCN(CCCN(C(=O)O)c2cccc(Cn3nc(-c4cccc(C#N)c4)ccc3=O)c2)CC1
InChIInChI=1S/C27H30N6O3/c1-30-13-15-31(16-14-30)11-4-12-32(27(35)36)24-8-3-6-22(18-24)20-33-26(34)10-9-25(29-33)23-7-2-5-21(17-23)19-28/h2-3,5-10,17-18H,4,11-16,20H2,1H3,(H,35,36)
InChIKeySEPMLJNSAHSQRA-UHFFFAOYSA-N
MW486.58 g/mol
LogP2.95
Rot. Bonds8

About [3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid

[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid (PubChem CID 67420530) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is [3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid.

Molecular Properties

Compound Name[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid
PubChem CID67420530
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Name[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid
SMILESCN1CCN(CCCN(C(=O)O)c2cccc(Cn3nc(-c4cccc(C#N)c4)ccc3=O)c2)CC1
InChIInChI=1S/C27H30N6O3/c1-30-13-15-31(16-14-30)11-4-12-32(27(35)36)24-8-3-6-22(18-24)20-33-26(34)10-9-25(29-33)23-7-2-5-21(17-23)19-28/h2-3,5-10,17-18H,4,11-16,20H2,1H3,(H,35,36)
InChIKeySEPMLJNSAHSQRA-UHFFFAOYSA-N
XLogP2.95
TPSA105.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-(3-morpholin-4-ylpropyl)carbamic acid
CID 67420420
[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-(2-morpholin-4-ylethyl)carbamic acid
CID 67420778
3-(dimethylamino)propyl-[3-[[6-oxo-3-(3,4,5-trifluorophenyl)pyridazin-1-yl]methyl]phenyl]carbamic acid
CID 67419621
(Z)-but-2-enedioic acid;3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 25171861
3-[1-[[3-[5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 25171648
3-(dimethylamino)propyl-[3-[[6-oxo-3-(1,3-thiazol-2-yl)pyridazin-1-yl]methyl]phenyl]carbamic acid
CID 67420556
tert-butyl 5-[4-[[2-[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]pyrimidin-5-yl]oxymethyl]piperidin-1-yl]pentanoate
CID 171637075
[3-[[3-(2,3-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-[3-(dimethylamino)propyl]carbamic acid
CID 67419357
3-(1-ethyl-6-oxopyridazin-3-yl)benzonitrile
CID 82105447
3-[1-[[3-[5-(2-morpholin-4-ylethoxy)pyrimidin-2-yl]phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 68509959
3-[1-[[3-(5-aminopyrimidin-2-yl)phenyl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 68503024
3-[6-oxo-1-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-yl]benzonitrile
CID 59484871

Frequently Asked Questions

What is the IUPAC name of [3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid?
The IUPAC name of [3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid (CID 67420530) is [3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid.
What is the SMILES notation for [3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid?
The canonical SMILES for [3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid is CN1CCN(CCCN(C(=O)O)c2cccc(Cn3nc(-c4cccc(C#N)c4)ccc3=O)c2)CC1.
What is the InChIKey of [3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid?
The InChIKey is SEPMLJNSAHSQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-30-13-15-31(16-14-30)11-4-12-32(27(35)36)24-8-3-6-22(18-24)20-33-26(34)10-9-25(29-33)23-7-2-5-21(17-23)19-28/h2-3,5-10,17-18H,4,11-16,20H2,1H3,(H,35,36).
What are the key properties of [3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid?
[3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid has a molecular weight of 486.58 g/mol, XLogP of 2.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-(3-cyanophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]-[3-(4-methylpiperazin-1-yl)propyl]carbamic acid is sourced from PubChem (CID 67420530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).