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

C39H37N3O3 — CID 175283284

IUPAC(4-hydroxypiperidin-1-yl)-[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methanone;2H-phthalazin-1-one
SMILESO=C(c1cccc(Cc2cccc3ccc4c(c23)CCC2=C4C=CCC2)c1)N1CCC(O)CC1.O=c1[nH]ncc2ccccc12
InChIInChI=1S/C31H31NO2.C8H6N2O/c33-26-15-17-32(18-16-26)31(34)25-9-3-5-21(20-25)19-24-8-4-7-23-12-13-28-27-10-2-1-6-22(27)11-14-29(28)30(23)24;11-8-7-4-2-1-3-6(7)5-9-10-8/h2-5,7-10,12-13,20,26,33H,1,6,11,14-19H2;1-5H,(H,10,11)
InChIKeyQGRDKUXEZOVZKP-UHFFFAOYSA-N
MW595.74 g/mol
LogP7.00
Rot. Bonds3

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

(4-hydroxypiperidin-1-yl)-[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methanone;2H-phthalazin-1-one (PubChem CID 175283284) has the molecular formula C39H37N3O3 and a molecular weight of 595.74 g/mol. Its IUPAC name is (4-hydroxypiperidin-1-yl)-[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methanone;2H-phthalazin-1-one.

Molecular Properties

Compound Name(4-hydroxypiperidin-1-yl)-[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methanone;2H-phthalazin-1-one
PubChem CID175283284
Molecular FormulaC39H37N3O3
Molecular Weight595.74 g/mol
Exact Mass595.28
IUPAC Name(4-hydroxypiperidin-1-yl)-[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methanone;2H-phthalazin-1-one
SMILESO=C(c1cccc(Cc2cccc3ccc4c(c23)CCC2=C4C=CCC2)c1)N1CCC(O)CC1.O=c1[nH]ncc2ccccc12
InChIInChI=1S/C31H31NO2.C8H6N2O/c33-26-15-17-32(18-16-26)31(34)25-9-3-5-21(20-25)19-24-8-4-7-23-12-13-28-27-10-2-1-6-22(27)11-14-29(28)30(23)24;11-8-7-4-2-1-3-6(7)5-9-10-8/h2-5,7-10,12-13,20,26,33H,1,6,11,14-19H2;1-5H,(H,10,11)
InChIKeyQGRDKUXEZOVZKP-UHFFFAOYSA-N
XLogP7.00
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2H-phthalazin-1-one;N-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]cyclopropanamine
CID 174710878
2H-phthalazin-1-one;4-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]morpholine
CID 174710753
2-bromo-3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)pyridine;2H-phthalazin-1-one
CID 174699692
10-[2-(3-nitrophenyl)ethyl]-1,2,11,12-tetrahydrochrysene;2H-phthalazin-1-one
CID 174699925
2H-phthalazin-1-one;N-[[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
CID 174710854
N-methyl-N-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]cyclohexanamine
CID 174587972
N-methyl-1-[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methanamine;phthalazine
CID 174587960
[3-(chloromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 2794604
(4-benzylpiperidin-1-yl)-(1H-indazol-6-yl)methanone
CID 46341627
[(2S)-2-methylpyrrolidin-1-yl]-(5,6,7,8-tetrahydrochrysen-3-yl)methanone
CID 174828470
4-[[3-(1,4-diazepane-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 25132256
[3-(methylsulfanylmethyl)phenyl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 9398005

Frequently Asked Questions

What is the IUPAC name of (4-hydroxypiperidin-1-yl)-[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methanone;2H-phthalazin-1-one?
The IUPAC name of (4-hydroxypiperidin-1-yl)-[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methanone;2H-phthalazin-1-one (CID 175283284) is (4-hydroxypiperidin-1-yl)-[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methanone;2H-phthalazin-1-one.
What is the SMILES notation for (4-hydroxypiperidin-1-yl)-[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methanone;2H-phthalazin-1-one?
The canonical SMILES for (4-hydroxypiperidin-1-yl)-[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methanone;2H-phthalazin-1-one is O=C(c1cccc(Cc2cccc3ccc4c(c23)CCC2=C4C=CCC2)c1)N1CCC(O)CC1.O=c1[nH]ncc2ccccc12.
What is the InChIKey of (4-hydroxypiperidin-1-yl)-[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methanone;2H-phthalazin-1-one?
The InChIKey is QGRDKUXEZOVZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO2.C8H6N2O/c33-26-15-17-32(18-16-26)31(34)25-9-3-5-21(20-25)19-24-8-4-7-23-12-13-28-27-10-2-1-6-22(27)11-14-29(28)30(23)24;11-8-7-4-2-1-3-6(7)5-9-10-8/h2-5,7-10,12-13,20,26,33H,1,6,11,14-19H2;1-5H,(H,10,11).
What are the key properties of (4-hydroxypiperidin-1-yl)-[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methanone;2H-phthalazin-1-one?
(4-hydroxypiperidin-1-yl)-[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methanone;2H-phthalazin-1-one has a molecular weight of 595.74 g/mol, XLogP of 7.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxypiperidin-1-yl)-[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methanone;2H-phthalazin-1-one is sourced from PubChem (CID 175283284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).