(1S,8R,15R)-8-[(2-methoxyphenyl)methyl]-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene

C28H37NO2 — CID 134998022

IUPAC(1S,8R,15R)-8-[(2-methoxyphenyl)methyl]-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
SMILESCOc1ccccc1C[C@@]1(C)CN2[C@@H](OC3C[C@H](C)CCC3C2(C)C)c2ccccc21
InChIInChI=1S/C28H37NO2/c1-19-14-15-23-25(16-19)31-26-21-11-7-8-12-22(21)28(4,18-29(26)27(23,2)3)17-20-10-6-9-13-24(20)30-5/h6-13,19,23,25-26H,14-18H2,1-5H3/t19-,23?,25?,26+,28+/m1/s1
InChIKeyGCLUFFYHGQNLKL-NEOPKKAASA-N
MW419.61 g/mol
LogP6.12
Rot. Bonds3

About (1S,8R,15R)-8-[(2-methoxyphenyl)methyl]-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene

(1S,8R,15R)-8-[(2-methoxyphenyl)methyl]-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene (PubChem CID 134998022) has the molecular formula C28H37NO2 and a molecular weight of 419.61 g/mol. Its IUPAC name is (1S,8R,15R)-8-[(2-methoxyphenyl)methyl]-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene.

Molecular Properties

Compound Name(1S,8R,15R)-8-[(2-methoxyphenyl)methyl]-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
PubChem CID134998022
Molecular FormulaC28H37NO2
Molecular Weight419.61 g/mol
Exact Mass419.28
IUPAC Name(1S,8R,15R)-8-[(2-methoxyphenyl)methyl]-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
SMILESCOc1ccccc1C[C@@]1(C)CN2[C@@H](OC3C[C@H](C)CCC3C2(C)C)c2ccccc21
InChIInChI=1S/C28H37NO2/c1-19-14-15-23-25(16-19)31-26-21-11-7-8-12-22(21)28(4,18-29(26)27(23,2)3)17-20-10-6-9-13-24(20)30-5/h6-13,19,23,25-26H,14-18H2,1-5H3/t19-,23?,25?,26+,28+/m1/s1
InChIKeyGCLUFFYHGQNLKL-NEOPKKAASA-N
XLogP6.12
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.61
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1S,8R,15R)-8-[(2-methoxyphenyl)methyl]-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene with MolForge

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Related Compounds

Isoquinoline, 1,2,3,4-tetrahydro-8-(2-methoxyphenyl)-2-(phenylmethyl)-, hydrochloride
CID 3057789
7-(3-(4-Fluoropiperidin-1-yl)propoxy)-4-(3-methoxyphenyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline
CID 11517190
4-(4-Methoxyphenyl)-2-methyl-7-(3-(piperidin-1-yl)propoxy)-1,2,3,4-tetrahydroisoquinoline
CID 11668368
1-Benzyl-6-methoxy-1,2,3,4,4a,5,10,10a-octahydro-benzo[g]quinoline
CID 14004813
7-(3-(4-Fluoropiperidin-1-yl)propoxy)-4-(4-methoxyphenyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline
CID 11582342
8-methoxy-2-methyl-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 22386922
2-Ethyl-8-(3-(piperidin-1-yl)propoxy)-1,2,3,4-tetrahydroisoquinoline
CID 44412695
2-(Cyclohexylmethyl)-8-(3-(piperidin-1-yl)propoxy)-1,2,3,4-tetrahydroisoquinoline
CID 44412714
2-(Cyclohexylmethyl)-5-(3-(piperidin-1-yl)propoxy)-1,2,3,4-tetrahydroisoquinoline
CID 44412760
2-(Cyclohexylmethyl)-6-(3-(piperidin-1-yl)propoxy)-1,2,3,4-tetrahydroisoquinoline
CID 44412800
7-(3-(4-Ethylpiperazin-1-yl)propoxy)-4-(4-methoxyphenyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline
CID 44430367
7-(3-(4-Isopropylpiperazin-1-yl)propoxy)-4-(4-methoxyphenyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline
CID 44430368

Frequently Asked Questions

What is the IUPAC name of (1S,8R,15R)-8-[(2-methoxyphenyl)methyl]-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene?
The IUPAC name of (1S,8R,15R)-8-[(2-methoxyphenyl)methyl]-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene (CID 134998022) is (1S,8R,15R)-8-[(2-methoxyphenyl)methyl]-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene.
What is the SMILES notation for (1S,8R,15R)-8-[(2-methoxyphenyl)methyl]-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene?
The canonical SMILES for (1S,8R,15R)-8-[(2-methoxyphenyl)methyl]-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene is COc1ccccc1C[C@@]1(C)CN2[C@@H](OC3C[C@H](C)CCC3C2(C)C)c2ccccc21.
What is the InChIKey of (1S,8R,15R)-8-[(2-methoxyphenyl)methyl]-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene?
The InChIKey is GCLUFFYHGQNLKL-NEOPKKAASA-N. The full InChI is InChI=1S/C28H37NO2/c1-19-14-15-23-25(16-19)31-26-21-11-7-8-12-22(21)28(4,18-29(26)27(23,2)3)17-20-10-6-9-13-24(20)30-5/h6-13,19,23,25-26H,14-18H2,1-5H3/t19-,23?,25?,26+,28+/m1/s1.
What are the key properties of (1S,8R,15R)-8-[(2-methoxyphenyl)methyl]-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene?
(1S,8R,15R)-8-[(2-methoxyphenyl)methyl]-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene has a molecular weight of 419.61 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,15R)-8-[(2-methoxyphenyl)methyl]-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene is sourced from PubChem (CID 134998022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).