4-(2,4-dimethoxyphenyl)-7-methoxy-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-phthalazine

C33H35N3O3 — CID 141126301

IUPAC4-(2,4-dimethoxyphenyl)-7-methoxy-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-phthalazine
SMILESCOc1ccc2c(c1)CN(C1CCN(Cc3ccc4ccccc4c3)CC1)N=C2c1ccc(OC)cc1OC
InChIInChI=1S/C33H35N3O3/c1-37-28-10-12-30-26(19-28)22-36(34-33(30)31-13-11-29(38-2)20-32(31)39-3)27-14-16-35(17-15-27)21-23-8-9-24-6-4-5-7-25(24)18-23/h4-13,18-20,27H,14-17,21-22H2,1-3H3
InChIKeyKDHIEPINCBHJID-UHFFFAOYSA-N
MW521.66 g/mol
LogP6.10
Rot. Bonds7

About 4-(2,4-dimethoxyphenyl)-7-methoxy-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-phthalazine

4-(2,4-dimethoxyphenyl)-7-methoxy-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-phthalazine (PubChem CID 141126301) has the molecular formula C33H35N3O3 and a molecular weight of 521.66 g/mol. Its IUPAC name is 4-(2,4-dimethoxyphenyl)-7-methoxy-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-phthalazine.

Molecular Properties

Compound Name4-(2,4-dimethoxyphenyl)-7-methoxy-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-phthalazine
PubChem CID141126301
Molecular FormulaC33H35N3O3
Molecular Weight521.66 g/mol
Exact Mass521.27
IUPAC Name4-(2,4-dimethoxyphenyl)-7-methoxy-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-phthalazine
SMILESCOc1ccc2c(c1)CN(C1CCN(Cc3ccc4ccccc4c3)CC1)N=C2c1ccc(OC)cc1OC
InChIInChI=1S/C33H35N3O3/c1-37-28-10-12-30-26(19-28)22-36(34-33(30)31-13-11-29(38-2)20-32(31)39-3)27-14-16-35(17-15-27)21-23-8-9-24-6-4-5-7-25(24)18-23/h4-13,18-20,27H,14-17,21-22H2,1-3H3
InChIKeyKDHIEPINCBHJID-UHFFFAOYSA-N
XLogP6.10
TPSA46.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3,5-dimethoxyphenyl)-7-methoxy-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-phthalazine
CID 141126289
5,7-dimethoxy-4-(4-methoxyphenyl)-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-phthalazine
CID 141126311
[4-[[4-[7-methoxy-4-(4-methoxyphenyl)-1H-phthalazin-2-yl]piperidin-1-yl]methyl]phenyl]methanol
CID 141126306
4-[3-(2,5-dimethoxyphenyl)phenoxy]-1-(naphthalen-2-ylmethyl)piperidine
CID 24733680
4-methyl-1-(naphthalen-2-ylmethyl)piperidine
CID 15153361
1-[(2-methoxyphenyl)methyl]-4-(naphthalen-2-ylmethyl)piperazine
CID 876499
1-(1-benzylpiperidin-4-yl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine
CID 4999960
N-methyl-1-(naphthalen-2-ylmethyl)piperidin-4-amine;hydrochloride
CID 119923658
1-[(6-methoxynaphthalen-2-yl)methyl]-4-[(3S)-pyrrolidin-3-yl]piperazine
CID 125118230
1-[(3-ethoxy-4-methoxyphenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine
CID 1150416
2-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-methoxy-3H-isoindol-1-one
CID 25072210
4-(4-fluorophenyl)-7-methoxy-N-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]phthalazin-1-amine
CID 69211505

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxyphenyl)-7-methoxy-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-phthalazine?
The IUPAC name of 4-(2,4-dimethoxyphenyl)-7-methoxy-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-phthalazine (CID 141126301) is 4-(2,4-dimethoxyphenyl)-7-methoxy-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-phthalazine.
What is the SMILES notation for 4-(2,4-dimethoxyphenyl)-7-methoxy-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-phthalazine?
The canonical SMILES for 4-(2,4-dimethoxyphenyl)-7-methoxy-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-phthalazine is COc1ccc2c(c1)CN(C1CCN(Cc3ccc4ccccc4c3)CC1)N=C2c1ccc(OC)cc1OC.
What is the InChIKey of 4-(2,4-dimethoxyphenyl)-7-methoxy-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-phthalazine?
The InChIKey is KDHIEPINCBHJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O3/c1-37-28-10-12-30-26(19-28)22-36(34-33(30)31-13-11-29(38-2)20-32(31)39-3)27-14-16-35(17-15-27)21-23-8-9-24-6-4-5-7-25(24)18-23/h4-13,18-20,27H,14-17,21-22H2,1-3H3.
What are the key properties of 4-(2,4-dimethoxyphenyl)-7-methoxy-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-phthalazine?
4-(2,4-dimethoxyphenyl)-7-methoxy-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-phthalazine has a molecular weight of 521.66 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxyphenyl)-7-methoxy-2-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]-1H-phthalazine is sourced from PubChem (CID 141126301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).