1-[(1S,8S,9R,11S)-11-(4-methoxyphenyl)-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-N-methylmethanamine

C21H25NO — CID 177417495

IUPAC1-[(1S,8S,9R,11S)-11-(4-methoxyphenyl)-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-N-methylmethanamine
SMILESCNC[C@@H]1C[C@@H]2c3ccccc3[C@H]1C[C@@H]2c1ccc(OC)cc1
InChIInChI=1S/C21H25NO/c1-22-13-15-11-21-18-6-4-3-5-17(18)20(15)12-19(21)14-7-9-16(23-2)10-8-14/h3-10,15,19-22H,11-13H2,1-2H3/t15-,19+,20-,21+/m0/s1
InChIKeyTYWXEVRTTVDPSH-PSMQTCRGSA-N
MW307.44 g/mol
LogP4.29
Rot. Bonds4

About 1-[(1S,8S,9R,11S)-11-(4-methoxyphenyl)-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-N-methylmethanamine

1-[(1S,8S,9R,11S)-11-(4-methoxyphenyl)-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-N-methylmethanamine (PubChem CID 177417495) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-[(1S,8S,9R,11S)-11-(4-methoxyphenyl)-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[(1S,8S,9R,11S)-11-(4-methoxyphenyl)-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-N-methylmethanamine
PubChem CID177417495
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name1-[(1S,8S,9R,11S)-11-(4-methoxyphenyl)-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-N-methylmethanamine
SMILESCNC[C@@H]1C[C@@H]2c3ccccc3[C@H]1C[C@@H]2c1ccc(OC)cc1
InChIInChI=1S/C21H25NO/c1-22-13-15-11-21-18-6-4-3-5-17(18)20(15)12-19(21)14-7-9-16(23-2)10-8-14/h3-10,15,19-22H,11-13H2,1-2H3/t15-,19+,20-,21+/m0/s1
InChIKeyTYWXEVRTTVDPSH-PSMQTCRGSA-N
XLogP4.29
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,8S,9R,11S)-11-(4-methoxyphenyl)-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-N-methylmethanamine?
The IUPAC name of 1-[(1S,8S,9R,11S)-11-(4-methoxyphenyl)-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-N-methylmethanamine (CID 177417495) is 1-[(1S,8S,9R,11S)-11-(4-methoxyphenyl)-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-N-methylmethanamine.
What is the SMILES notation for 1-[(1S,8S,9R,11S)-11-(4-methoxyphenyl)-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-N-methylmethanamine?
The canonical SMILES for 1-[(1S,8S,9R,11S)-11-(4-methoxyphenyl)-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-N-methylmethanamine is CNC[C@@H]1C[C@@H]2c3ccccc3[C@H]1C[C@@H]2c1ccc(OC)cc1.
What is the InChIKey of 1-[(1S,8S,9R,11S)-11-(4-methoxyphenyl)-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-N-methylmethanamine?
The InChIKey is TYWXEVRTTVDPSH-PSMQTCRGSA-N. The full InChI is InChI=1S/C21H25NO/c1-22-13-15-11-21-18-6-4-3-5-17(18)20(15)12-19(21)14-7-9-16(23-2)10-8-14/h3-10,15,19-22H,11-13H2,1-2H3/t15-,19+,20-,21+/m0/s1.
What are the key properties of 1-[(1S,8S,9R,11S)-11-(4-methoxyphenyl)-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-N-methylmethanamine?
1-[(1S,8S,9R,11S)-11-(4-methoxyphenyl)-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-N-methylmethanamine has a molecular weight of 307.44 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,8S,9R,11S)-11-(4-methoxyphenyl)-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]-N-methylmethanamine is sourced from PubChem (CID 177417495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).