2H-phthalazin-1-one;N-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]cyclopropanamine

C37H35N3O — CID 174710878

IUPAC2H-phthalazin-1-one;N-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]cyclopropanamine
SMILESC1=CC2=C(CC1)CCc1c2ccc2cccc(Cc3cccc(CNC4CC4)c3)c12.O=c1[nH]ncc2ccccc12
InChIInChI=1S/C29H29N.C8H6N2O/c1-2-10-26-22(7-1)11-16-28-27(26)15-12-23-8-4-9-24(29(23)28)18-20-5-3-6-21(17-20)19-30-25-13-14-25;11-8-7-4-2-1-3-6(7)5-9-10-8/h2-6,8-10,12,15,17,25,30H,1,7,11,13-14,16,18-19H2;1-5H,(H,10,11)
InChIKeySCUSJPCNRJVGFT-UHFFFAOYSA-N
MW537.71 g/mol
LogP7.66
Rot. Bonds5

About 2H-phthalazin-1-one;N-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]cyclopropanamine

2H-phthalazin-1-one;N-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]cyclopropanamine (PubChem CID 174710878) has the molecular formula C37H35N3O and a molecular weight of 537.71 g/mol. Its IUPAC name is 2H-phthalazin-1-one;N-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound Name2H-phthalazin-1-one;N-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]cyclopropanamine
PubChem CID174710878
Molecular FormulaC37H35N3O
Molecular Weight537.71 g/mol
Exact Mass537.28
IUPAC Name2H-phthalazin-1-one;N-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]cyclopropanamine
SMILESC1=CC2=C(CC1)CCc1c2ccc2cccc(Cc3cccc(CNC4CC4)c3)c12.O=c1[nH]ncc2ccccc12
InChIInChI=1S/C29H29N.C8H6N2O/c1-2-10-26-22(7-1)11-16-28-27(26)15-12-23-8-4-9-24(29(23)28)18-20-5-3-6-21(17-20)19-30-25-13-14-25;11-8-7-4-2-1-3-6(7)5-9-10-8/h2-6,8-10,12,15,17,25,30H,1,7,11,13-14,16,18-19H2;1-5H,(H,10,11)
InChIKeySCUSJPCNRJVGFT-UHFFFAOYSA-N
XLogP7.66
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.71
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2H-phthalazin-1-one;N-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]cyclopropanamine with MolForge

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Related Compounds

N'-benzylidene-1-naphthohydrazide
CID 9563333
N-cyclohexyl-4-(3-methyl-4-oxophthalazin-1-yl)benzamide
CID 1290998
N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-2-[4-(4-methylphenyl)-1-oxophthalazin-2-yl]acetamide
CID 1397125
(E)-N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-3-phenylprop-2-enamide
CID 1889301
2-(3-Methyl-4-oxo-3,4-dihydro-phthalazin-1-yl)-N-naphthalen-1-ylmethyl-acetamide
CID 1448431
N-{(4-Hydroxy-phthalazin-1-yl)-[1-naphthalen-1-yl-meth-(E)-ylidene-hydrazinocarbonyl]-methyl}-benzami de
CID 9638457
2-methyl-N'-(1-naphthylmethylene)benzohydrazide
CID 9562751
N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]benzamide
CID 1885969
N-[[2-methyl-5-(3-methyl-4-oxophthalazin-1-yl)phenyl]methyl]-2-(1-oxo-4-phenylphthalazin-2-yl)acetamide
CID 1886804
N-benzhydryl-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 2713431
N-[[1-Anthracen-9-yl-meth-(E)-ylidene-hydrazinocarbonyl]-(4-hydroxy-phthalazin-1-yl)-methyl]-benzamid e
CID 9625759
4-(morpholin-4-ylmethyl)-N'-[(1E)-1-naphthylmethylene]benzohydrazide
CID 9639917

Frequently Asked Questions

What is the IUPAC name of 2H-phthalazin-1-one;N-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]cyclopropanamine?
The IUPAC name of 2H-phthalazin-1-one;N-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]cyclopropanamine (CID 174710878) is 2H-phthalazin-1-one;N-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for 2H-phthalazin-1-one;N-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]cyclopropanamine?
The canonical SMILES for 2H-phthalazin-1-one;N-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]cyclopropanamine is C1=CC2=C(CC1)CCc1c2ccc2cccc(Cc3cccc(CNC4CC4)c3)c12.O=c1[nH]ncc2ccccc12.
What is the InChIKey of 2H-phthalazin-1-one;N-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]cyclopropanamine?
The InChIKey is SCUSJPCNRJVGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N.C8H6N2O/c1-2-10-26-22(7-1)11-16-28-27(26)15-12-23-8-4-9-24(29(23)28)18-20-5-3-6-21(17-20)19-30-25-13-14-25;11-8-7-4-2-1-3-6(7)5-9-10-8/h2-6,8-10,12,15,17,25,30H,1,7,11,13-14,16,18-19H2;1-5H,(H,10,11).
What are the key properties of 2H-phthalazin-1-one;N-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]cyclopropanamine?
2H-phthalazin-1-one;N-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]cyclopropanamine has a molecular weight of 537.71 g/mol, XLogP of 7.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-phthalazin-1-one;N-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 174710878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).