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

C40H41N3O — CID 175282451

IUPAC2-ethyl-1-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]pyrrolidine;2H-phthalazin-1-one
SMILESCCC1CCCN1Cc1cccc(Cc2cccc3ccc4c(c23)CCC2=C4C=CCC2)c1.O=c1[nH]ncc2ccccc12
InChIInChI=1S/C32H35N.C8H6N2O/c1-2-28-13-7-19-33(28)22-24-9-5-8-23(20-24)21-27-12-6-11-26-16-17-30-29-14-4-3-10-25(29)15-18-31(30)32(26)27;11-8-7-4-2-1-3-6(7)5-9-10-8/h4-6,8-9,11-12,14,16-17,20,28H,2-3,7,10,13,15,18-19,21-22H2,1H3;1-5H,(H,10,11)
InChIKeyNOCGLCPRSDDQFY-UHFFFAOYSA-N
MW579.79 g/mol
LogP8.78
Rot. Bonds5

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

2-ethyl-1-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]pyrrolidine;2H-phthalazin-1-one (PubChem CID 175282451) has the molecular formula C40H41N3O and a molecular weight of 579.79 g/mol. Its IUPAC name is 2-ethyl-1-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]pyrrolidine;2H-phthalazin-1-one.

Molecular Properties

Compound Name2-ethyl-1-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]pyrrolidine;2H-phthalazin-1-one
PubChem CID175282451
Molecular FormulaC40H41N3O
Molecular Weight579.79 g/mol
Exact Mass579.32
IUPAC Name2-ethyl-1-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]pyrrolidine;2H-phthalazin-1-one
SMILESCCC1CCCN1Cc1cccc(Cc2cccc3ccc4c(c23)CCC2=C4C=CCC2)c1.O=c1[nH]ncc2ccccc12
InChIInChI=1S/C32H35N.C8H6N2O/c1-2-28-13-7-19-33(28)22-24-9-5-8-23(20-24)21-27-12-6-11-26-16-17-30-29-14-4-3-10-25(29)15-18-31(30)32(26)27;11-8-7-4-2-1-3-6(7)5-9-10-8/h4-6,8-9,11-12,14,16-17,20,28H,2-3,7,10,13,15,18-19,21-22H2,1H3;1-5H,(H,10,11)
InChIKeyNOCGLCPRSDDQFY-UHFFFAOYSA-N
XLogP8.78
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.79
LogP ≤ 58.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]pyrrolidine;2H-phthalazin-1-one?
The IUPAC name of 2-ethyl-1-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]pyrrolidine;2H-phthalazin-1-one (CID 175282451) is 2-ethyl-1-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]pyrrolidine;2H-phthalazin-1-one.
What is the SMILES notation for 2-ethyl-1-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]pyrrolidine;2H-phthalazin-1-one?
The canonical SMILES for 2-ethyl-1-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]pyrrolidine;2H-phthalazin-1-one is CCC1CCCN1Cc1cccc(Cc2cccc3ccc4c(c23)CCC2=C4C=CCC2)c1.O=c1[nH]ncc2ccccc12.
What is the InChIKey of 2-ethyl-1-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]pyrrolidine;2H-phthalazin-1-one?
The InChIKey is NOCGLCPRSDDQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N.C8H6N2O/c1-2-28-13-7-19-33(28)22-24-9-5-8-23(20-24)21-27-12-6-11-26-16-17-30-29-14-4-3-10-25(29)15-18-31(30)32(26)27;11-8-7-4-2-1-3-6(7)5-9-10-8/h4-6,8-9,11-12,14,16-17,20,28H,2-3,7,10,13,15,18-19,21-22H2,1H3;1-5H,(H,10,11).
What are the key properties of 2-ethyl-1-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]pyrrolidine;2H-phthalazin-1-one?
2-ethyl-1-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]pyrrolidine;2H-phthalazin-1-one has a molecular weight of 579.79 g/mol, XLogP of 8.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]pyrrolidine;2H-phthalazin-1-one is sourced from PubChem (CID 175282451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).