(10bS)-7-methoxy-4-(2-methoxyethyl)-3-methyl-2,3,6,6a,10a,10b-hexahydro-1H-benzo[f]quinoline

C18H27NO2 — CID 57050014

IUPAC(10bS)-7-methoxy-4-(2-methoxyethyl)-3-methyl-2,3,6,6a,10a,10b-hexahydro-1H-benzo[f]quinoline
SMILESCOCCN1C2=CCC3C(OC)=CC=CC3[C@@H]2CCC1C
InChIInChI=1S/C18H27NO2/c1-13-7-8-15-14-5-4-6-18(21-3)16(14)9-10-17(15)19(13)11-12-20-2/h4-6,10,13-16H,7-9,11-12H2,1-3H3/t13?,14?,15-,16?/m0/s1
InChIKeyROQVBNRCSSGIMW-UFFJXHMVSA-N
MW289.42 g/mol
LogP3.35
Rot. Bonds4

About (10bS)-7-methoxy-4-(2-methoxyethyl)-3-methyl-2,3,6,6a,10a,10b-hexahydro-1H-benzo[f]quinoline

(10bS)-7-methoxy-4-(2-methoxyethyl)-3-methyl-2,3,6,6a,10a,10b-hexahydro-1H-benzo[f]quinoline (PubChem CID 57050014) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (10bS)-7-methoxy-4-(2-methoxyethyl)-3-methyl-2,3,6,6a,10a,10b-hexahydro-1H-benzo[f]quinoline.

Molecular Properties

Compound Name(10bS)-7-methoxy-4-(2-methoxyethyl)-3-methyl-2,3,6,6a,10a,10b-hexahydro-1H-benzo[f]quinoline
PubChem CID57050014
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(10bS)-7-methoxy-4-(2-methoxyethyl)-3-methyl-2,3,6,6a,10a,10b-hexahydro-1H-benzo[f]quinoline
SMILESCOCCN1C2=CCC3C(OC)=CC=CC3[C@@H]2CCC1C
InChIInChI=1S/C18H27NO2/c1-13-7-8-15-14-5-4-6-18(21-3)16(14)9-10-17(15)19(13)11-12-20-2/h4-6,10,13-16H,7-9,11-12H2,1-3H3/t13?,14?,15-,16?/m0/s1
InChIKeyROQVBNRCSSGIMW-UFFJXHMVSA-N
XLogP3.35
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (10bS)-7-methoxy-4-(2-methoxyethyl)-3-methyl-2,3,6,6a,10a,10b-hexahydro-1H-benzo[f]quinoline?
The IUPAC name of (10bS)-7-methoxy-4-(2-methoxyethyl)-3-methyl-2,3,6,6a,10a,10b-hexahydro-1H-benzo[f]quinoline (CID 57050014) is (10bS)-7-methoxy-4-(2-methoxyethyl)-3-methyl-2,3,6,6a,10a,10b-hexahydro-1H-benzo[f]quinoline.
What is the SMILES notation for (10bS)-7-methoxy-4-(2-methoxyethyl)-3-methyl-2,3,6,6a,10a,10b-hexahydro-1H-benzo[f]quinoline?
The canonical SMILES for (10bS)-7-methoxy-4-(2-methoxyethyl)-3-methyl-2,3,6,6a,10a,10b-hexahydro-1H-benzo[f]quinoline is COCCN1C2=CCC3C(OC)=CC=CC3[C@@H]2CCC1C.
What is the InChIKey of (10bS)-7-methoxy-4-(2-methoxyethyl)-3-methyl-2,3,6,6a,10a,10b-hexahydro-1H-benzo[f]quinoline?
The InChIKey is ROQVBNRCSSGIMW-UFFJXHMVSA-N. The full InChI is InChI=1S/C18H27NO2/c1-13-7-8-15-14-5-4-6-18(21-3)16(14)9-10-17(15)19(13)11-12-20-2/h4-6,10,13-16H,7-9,11-12H2,1-3H3/t13?,14?,15-,16?/m0/s1.
What are the key properties of (10bS)-7-methoxy-4-(2-methoxyethyl)-3-methyl-2,3,6,6a,10a,10b-hexahydro-1H-benzo[f]quinoline?
(10bS)-7-methoxy-4-(2-methoxyethyl)-3-methyl-2,3,6,6a,10a,10b-hexahydro-1H-benzo[f]quinoline has a molecular weight of 289.42 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10bS)-7-methoxy-4-(2-methoxyethyl)-3-methyl-2,3,6,6a,10a,10b-hexahydro-1H-benzo[f]quinoline is sourced from PubChem (CID 57050014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).