7-methoxy-4-(4-methoxyphenyl)-N-[8-(naphthalen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phthalazin-1-amine

C34H34N4O2 — CID 69209471

IUPAC7-methoxy-4-(4-methoxyphenyl)-N-[8-(naphthalen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phthalazin-1-amine
SMILESCOc1ccc(-c2nnc(NC3CC4CCC(C3)N4Cc3ccc4ccccc4c3)c3cc(OC)ccc23)cc1
InChIInChI=1S/C34H34N4O2/c1-39-29-13-9-24(10-14-29)33-31-16-15-30(40-2)20-32(31)34(37-36-33)35-26-18-27-11-12-28(19-26)38(27)21-22-7-8-23-5-3-4-6-25(23)17-22/h3-10,13-17,20,26-28H,11-12,18-19,21H2,1-2H3,(H,35,37)
InChIKeyHARAWMCJTMWBAI-UHFFFAOYSA-N
MW530.67 g/mol
LogP7.07
Rot. Bonds7

About 7-methoxy-4-(4-methoxyphenyl)-N-[8-(naphthalen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phthalazin-1-amine

7-methoxy-4-(4-methoxyphenyl)-N-[8-(naphthalen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phthalazin-1-amine (PubChem CID 69209471) has the molecular formula C34H34N4O2 and a molecular weight of 530.67 g/mol. Its IUPAC name is 7-methoxy-4-(4-methoxyphenyl)-N-[8-(naphthalen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phthalazin-1-amine.

Molecular Properties

Compound Name7-methoxy-4-(4-methoxyphenyl)-N-[8-(naphthalen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phthalazin-1-amine
PubChem CID69209471
Molecular FormulaC34H34N4O2
Molecular Weight530.67 g/mol
Exact Mass530.27
IUPAC Name7-methoxy-4-(4-methoxyphenyl)-N-[8-(naphthalen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phthalazin-1-amine
SMILESCOc1ccc(-c2nnc(NC3CC4CCC(C3)N4Cc3ccc4ccccc4c3)c3cc(OC)ccc23)cc1
InChIInChI=1S/C34H34N4O2/c1-39-29-13-9-24(10-14-29)33-31-16-15-30(40-2)20-32(31)34(37-36-33)35-26-18-27-11-12-28(19-26)38(27)21-22-7-8-23-5-3-4-6-25(23)17-22/h3-10,13-17,20,26-28H,11-12,18-19,21H2,1-2H3,(H,35,37)
InChIKeyHARAWMCJTMWBAI-UHFFFAOYSA-N
XLogP7.07
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-(4-methoxyphenyl)-N-[8-(naphthalen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phthalazin-1-amine?
The IUPAC name of 7-methoxy-4-(4-methoxyphenyl)-N-[8-(naphthalen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phthalazin-1-amine (CID 69209471) is 7-methoxy-4-(4-methoxyphenyl)-N-[8-(naphthalen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phthalazin-1-amine.
What is the SMILES notation for 7-methoxy-4-(4-methoxyphenyl)-N-[8-(naphthalen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phthalazin-1-amine?
The canonical SMILES for 7-methoxy-4-(4-methoxyphenyl)-N-[8-(naphthalen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phthalazin-1-amine is COc1ccc(-c2nnc(NC3CC4CCC(C3)N4Cc3ccc4ccccc4c3)c3cc(OC)ccc23)cc1.
What is the InChIKey of 7-methoxy-4-(4-methoxyphenyl)-N-[8-(naphthalen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phthalazin-1-amine?
The InChIKey is HARAWMCJTMWBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O2/c1-39-29-13-9-24(10-14-29)33-31-16-15-30(40-2)20-32(31)34(37-36-33)35-26-18-27-11-12-28(19-26)38(27)21-22-7-8-23-5-3-4-6-25(23)17-22/h3-10,13-17,20,26-28H,11-12,18-19,21H2,1-2H3,(H,35,37).
What are the key properties of 7-methoxy-4-(4-methoxyphenyl)-N-[8-(naphthalen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phthalazin-1-amine?
7-methoxy-4-(4-methoxyphenyl)-N-[8-(naphthalen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phthalazin-1-amine has a molecular weight of 530.67 g/mol, XLogP of 7.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-(4-methoxyphenyl)-N-[8-(naphthalen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]phthalazin-1-amine is sourced from PubChem (CID 69209471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).