6-[2-[1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethyl]phenyl]propan-2-ylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

C34H42N2O2 — CID 66627263

IUPAC6-[2-[1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethyl]phenyl]propan-2-ylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCOc1ccc(C2CCc3cc(O)ccc3C2)c(NC(C)Cc2ccc(CCN3C4CCC3CC4)cc2)c1
InChIInChI=1S/C34H42N2O2/c1-23(19-25-5-3-24(4-6-25)17-18-36-29-10-11-30(36)13-12-29)35-34-22-32(38-2)15-16-33(34)28-8-7-27-21-31(37)14-9-26(27)20-28/h3-6,9,14-16,21-23,28-30,35,37H,7-8,10-13,17-20H2,1-2H3
InChIKeyKAGXXMXNEIIYJK-UHFFFAOYSA-N
MW510.72 g/mol
LogP6.89
Rot. Bonds9

About 6-[2-[1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethyl]phenyl]propan-2-ylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

6-[2-[1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethyl]phenyl]propan-2-ylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 66627263) has the molecular formula C34H42N2O2 and a molecular weight of 510.72 g/mol. Its IUPAC name is 6-[2-[1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethyl]phenyl]propan-2-ylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name6-[2-[1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethyl]phenyl]propan-2-ylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID66627263
Molecular FormulaC34H42N2O2
Molecular Weight510.72 g/mol
Exact Mass510.32
IUPAC Name6-[2-[1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethyl]phenyl]propan-2-ylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCOc1ccc(C2CCc3cc(O)ccc3C2)c(NC(C)Cc2ccc(CCN3C4CCC3CC4)cc2)c1
InChIInChI=1S/C34H42N2O2/c1-23(19-25-5-3-24(4-6-25)17-18-36-29-10-11-30(36)13-12-29)35-34-22-32(38-2)15-16-33(34)28-8-7-27-21-31(37)14-9-26(27)20-28/h3-6,9,14-16,21-23,28-30,35,37H,7-8,10-13,17-20H2,1-2H3
InChIKeyKAGXXMXNEIIYJK-UHFFFAOYSA-N
XLogP6.89
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[2-[1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethyl]phenyl]propan-2-ylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethyl]phenyl]propan-2-ylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of 6-[2-[1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethyl]phenyl]propan-2-ylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 66627263) is 6-[2-[1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethyl]phenyl]propan-2-ylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for 6-[2-[1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethyl]phenyl]propan-2-ylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for 6-[2-[1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethyl]phenyl]propan-2-ylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is COc1ccc(C2CCc3cc(O)ccc3C2)c(NC(C)Cc2ccc(CCN3C4CCC3CC4)cc2)c1.
What is the InChIKey of 6-[2-[1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethyl]phenyl]propan-2-ylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is KAGXXMXNEIIYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N2O2/c1-23(19-25-5-3-24(4-6-25)17-18-36-29-10-11-30(36)13-12-29)35-34-22-32(38-2)15-16-33(34)28-8-7-27-21-31(37)14-9-26(27)20-28/h3-6,9,14-16,21-23,28-30,35,37H,7-8,10-13,17-20H2,1-2H3.
What are the key properties of 6-[2-[1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethyl]phenyl]propan-2-ylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
6-[2-[1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethyl]phenyl]propan-2-ylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 510.72 g/mol, XLogP of 6.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-[4-[2-(7-azabicyclo[2.2.1]heptan-7-yl)ethyl]phenyl]propan-2-ylamino]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 66627263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).