(1R,9R)-12-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

C23H28N2O2 — CID 98072128

IUPAC(1R,9R)-12-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESCOc1cccc(CN2[C@@H]3CC[C@@H]2c2cccnc2C3)c1OC1CCCC1
InChIInChI=1S/C23H28N2O2/c1-26-22-10-4-6-16(23(22)27-18-7-2-3-8-18)15-25-17-11-12-21(25)19-9-5-13-24-20(19)14-17/h4-6,9-10,13,17-18,21H,2-3,7-8,11-12,14-15H2,1H3/t17-,21-/m1/s1
InChIKeyVBAZFRHWKXUWDK-DYESRHJHSA-N
MW364.49 g/mol
LogP4.67
Rot. Bonds5

About (1R,9R)-12-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene

(1R,9R)-12-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (PubChem CID 98072128) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is (1R,9R)-12-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1R,9R)-12-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
PubChem CID98072128
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name(1R,9R)-12-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene
SMILESCOc1cccc(CN2[C@@H]3CC[C@@H]2c2cccnc2C3)c1OC1CCCC1
InChIInChI=1S/C23H28N2O2/c1-26-22-10-4-6-16(23(22)27-18-7-2-3-8-18)15-25-17-11-12-21(25)19-9-5-13-24-20(19)14-17/h4-6,9-10,13,17-18,21H,2-3,7-8,11-12,14-15H2,1H3/t17-,21-/m1/s1
InChIKeyVBAZFRHWKXUWDK-DYESRHJHSA-N
XLogP4.67
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,9R)-12-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The IUPAC name of (1R,9R)-12-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene (CID 98072128) is (1R,9R)-12-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene.
What is the SMILES notation for (1R,9R)-12-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The canonical SMILES for (1R,9R)-12-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is COc1cccc(CN2[C@@H]3CC[C@@H]2c2cccnc2C3)c1OC1CCCC1.
What is the InChIKey of (1R,9R)-12-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
The InChIKey is VBAZFRHWKXUWDK-DYESRHJHSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-26-22-10-4-6-16(23(22)27-18-7-2-3-8-18)15-25-17-11-12-21(25)19-9-5-13-24-20(19)14-17/h4-6,9-10,13,17-18,21H,2-3,7-8,11-12,14-15H2,1H3/t17-,21-/m1/s1.
What are the key properties of (1R,9R)-12-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene?
(1R,9R)-12-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene has a molecular weight of 364.49 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-12-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene is sourced from PubChem (CID 98072128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).