4-ethyl-6-methoxy-1-(methoxymethyl)phthalazine;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]piperidin-4-ol

C31H44N4O3 — CID 143437387

IUPAC4-ethyl-6-methoxy-1-(methoxymethyl)phthalazine;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]piperidin-4-ol
SMILESCC1CCN(Cc2ccc(N3CCC(O)CC3)cc2)CC1.CCc1nnc(COC)c2ccc(OC)cc12
InChIInChI=1S/C18H28N2O.C13H16N2O2/c1-15-6-10-19(11-7-15)14-16-2-4-17(5-3-16)20-12-8-18(21)9-13-20;1-4-12-11-7-9(17-3)5-6-10(11)13(8-16-2)15-14-12/h2-5,15,18,21H,6-14H2,1H3;5-7H,4,8H2,1-3H3
InChIKeyDHJVCEGRRKHLRL-UHFFFAOYSA-N
MW520.72 g/mol
LogP5.23
Rot. Bonds7

About 4-ethyl-6-methoxy-1-(methoxymethyl)phthalazine;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]piperidin-4-ol

4-ethyl-6-methoxy-1-(methoxymethyl)phthalazine;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]piperidin-4-ol (PubChem CID 143437387) has the molecular formula C31H44N4O3 and a molecular weight of 520.72 g/mol. Its IUPAC name is 4-ethyl-6-methoxy-1-(methoxymethyl)phthalazine;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]piperidin-4-ol.

Molecular Properties

Compound Name4-ethyl-6-methoxy-1-(methoxymethyl)phthalazine;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]piperidin-4-ol
PubChem CID143437387
Molecular FormulaC31H44N4O3
Molecular Weight520.72 g/mol
Exact Mass520.34
IUPAC Name4-ethyl-6-methoxy-1-(methoxymethyl)phthalazine;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]piperidin-4-ol
SMILESCC1CCN(Cc2ccc(N3CCC(O)CC3)cc2)CC1.CCc1nnc(COC)c2ccc(OC)cc12
InChIInChI=1S/C18H28N2O.C13H16N2O2/c1-15-6-10-19(11-7-15)14-16-2-4-17(5-3-16)20-12-8-18(21)9-13-20;1-4-12-11-7-9(17-3)5-6-10(11)13(8-16-2)15-14-12/h2-5,15,18,21H,6-14H2,1H3;5-7H,4,8H2,1-3H3
InChIKeyDHJVCEGRRKHLRL-UHFFFAOYSA-N
XLogP5.23
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.72
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-methoxy-1-(methoxymethyl)phthalazine;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]piperidin-4-ol?
The IUPAC name of 4-ethyl-6-methoxy-1-(methoxymethyl)phthalazine;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]piperidin-4-ol (CID 143437387) is 4-ethyl-6-methoxy-1-(methoxymethyl)phthalazine;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]piperidin-4-ol.
What is the SMILES notation for 4-ethyl-6-methoxy-1-(methoxymethyl)phthalazine;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]piperidin-4-ol?
The canonical SMILES for 4-ethyl-6-methoxy-1-(methoxymethyl)phthalazine;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]piperidin-4-ol is CC1CCN(Cc2ccc(N3CCC(O)CC3)cc2)CC1.CCc1nnc(COC)c2ccc(OC)cc12.
What is the InChIKey of 4-ethyl-6-methoxy-1-(methoxymethyl)phthalazine;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]piperidin-4-ol?
The InChIKey is DHJVCEGRRKHLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O.C13H16N2O2/c1-15-6-10-19(11-7-15)14-16-2-4-17(5-3-16)20-12-8-18(21)9-13-20;1-4-12-11-7-9(17-3)5-6-10(11)13(8-16-2)15-14-12/h2-5,15,18,21H,6-14H2,1H3;5-7H,4,8H2,1-3H3.
What are the key properties of 4-ethyl-6-methoxy-1-(methoxymethyl)phthalazine;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]piperidin-4-ol?
4-ethyl-6-methoxy-1-(methoxymethyl)phthalazine;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]piperidin-4-ol has a molecular weight of 520.72 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-methoxy-1-(methoxymethyl)phthalazine;1-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]piperidin-4-ol is sourced from PubChem (CID 143437387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).