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

C38H37N3O2 — CID 174710753

IUPAC2H-phthalazin-1-one;4-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]morpholine
SMILESC1=CC2=C(CC1)CCc1c2ccc2cccc(Cc3cccc(CN4CCOCC4)c3)c12.O=c1[nH]ncc2ccccc12
InChIInChI=1S/C30H31NO.C8H6N2O/c1-2-10-27-24(7-1)11-14-29-28(27)13-12-25-8-4-9-26(30(25)29)20-22-5-3-6-23(19-22)21-31-15-17-32-18-16-31;11-8-7-4-2-1-3-6(7)5-9-10-8/h2-6,8-10,12-13,19H,1,7,11,14-18,20-21H2;1-5H,(H,10,11)
InChIKeyDCLYBLOLKVIQPH-UHFFFAOYSA-N
MW567.73 g/mol
LogP7.24
Rot. Bonds4

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

2H-phthalazin-1-one;4-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]morpholine (PubChem CID 174710753) has the molecular formula C38H37N3O2 and a molecular weight of 567.73 g/mol. Its IUPAC name is 2H-phthalazin-1-one;4-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]morpholine.

Molecular Properties

Compound Name2H-phthalazin-1-one;4-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]morpholine
PubChem CID174710753
Molecular FormulaC38H37N3O2
Molecular Weight567.73 g/mol
Exact Mass567.29
IUPAC Name2H-phthalazin-1-one;4-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]morpholine
SMILESC1=CC2=C(CC1)CCc1c2ccc2cccc(Cc3cccc(CN4CCOCC4)c3)c12.O=c1[nH]ncc2ccccc12
InChIInChI=1S/C30H31NO.C8H6N2O/c1-2-10-27-24(7-1)11-14-29-28(27)13-12-25-8-4-9-26(30(25)29)20-22-5-3-6-23(19-22)21-31-15-17-32-18-16-31;11-8-7-4-2-1-3-6(7)5-9-10-8/h2-6,8-10,12-13,19H,1,7,11,14-18,20-21H2;1-5H,(H,10,11)
InChIKeyDCLYBLOLKVIQPH-UHFFFAOYSA-N
XLogP7.24
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.73
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2H-phthalazin-1-one;4-[[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]morpholine
CID 174710725
(4-hydroxypiperidin-1-yl)-[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methanone;2H-phthalazin-1-one
CID 175283284
2-bromo-3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)pyridine;2H-phthalazin-1-one
CID 174699692
1,6-naphthyridine;4-(5,6,7,8-tetrahydrochrysen-2-ylmethyl)morpholine
CID 175242041
4,5-dihydro-1,3-oxazole;1,2,11,12-tetrahydrochrysene
CID 174610668
7-ethyl-1,2,11,12-tetrahydrochrysene
CID 174435742
10-fluoro-9-methyl-8-naphthalen-1-yl-1,2,11,12-tetrahydrochrysene
CID 174797668
N-(isoquinolin-5-ylmethyl)-N-methyl-1-[3-(morpholin-4-ylmethyl)phenyl]methanamine
CID 56900362
N-[3-(morpholin-4-ylmethyl)phenyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 47793364
1,7-naphthyridine;1,2,11,12-tetrahydrochrysene;dihydrochloride
CID 174697585
2-[3-(morpholin-4-ylmethyl)phenyl]ethylphosphonic acid
CID 155789739
2-(2-fluorophenyl)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]acetamide
CID 94136673

Frequently Asked Questions

What is the IUPAC name of 2H-phthalazin-1-one;4-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]morpholine?
The IUPAC name of 2H-phthalazin-1-one;4-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]morpholine (CID 174710753) is 2H-phthalazin-1-one;4-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]morpholine.
What is the SMILES notation for 2H-phthalazin-1-one;4-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]morpholine?
The canonical SMILES for 2H-phthalazin-1-one;4-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]morpholine is C1=CC2=C(CC1)CCc1c2ccc2cccc(Cc3cccc(CN4CCOCC4)c3)c12.O=c1[nH]ncc2ccccc12.
What is the InChIKey of 2H-phthalazin-1-one;4-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]morpholine?
The InChIKey is DCLYBLOLKVIQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO.C8H6N2O/c1-2-10-27-24(7-1)11-14-29-28(27)13-12-25-8-4-9-26(30(25)29)20-22-5-3-6-23(19-22)21-31-15-17-32-18-16-31;11-8-7-4-2-1-3-6(7)5-9-10-8/h2-6,8-10,12-13,19H,1,7,11,14-18,20-21H2;1-5H,(H,10,11).
What are the key properties of 2H-phthalazin-1-one;4-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]morpholine?
2H-phthalazin-1-one;4-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]morpholine has a molecular weight of 567.73 g/mol, XLogP of 7.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-phthalazin-1-one;4-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]morpholine is sourced from PubChem (CID 174710753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).