(4aS,8aS)-1-(methoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline

C11H21NO — CID 59045051

IUPAC(4aS,8aS)-1-(methoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
SMILESCOCC1NCC[C@@H]2CCCC[C@H]12
InChIInChI=1S/C11H21NO/c1-13-8-11-10-5-3-2-4-9(10)6-7-12-11/h9-12H,2-8H2,1H3/t9-,10-,11?/m0/s1
InChIKeyCCQBXHHLGJRCJA-QRHSGQBVSA-N
MW183.29 g/mol
LogP1.80
Rot. Bonds2

About (4aS,8aS)-1-(methoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline

(4aS,8aS)-1-(methoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline (PubChem CID 59045051) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is (4aS,8aS)-1-(methoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline.

Molecular Properties

Compound Name(4aS,8aS)-1-(methoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
PubChem CID59045051
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Name(4aS,8aS)-1-(methoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
SMILESCOCC1NCC[C@@H]2CCCC[C@H]12
InChIInChI=1S/C11H21NO/c1-13-8-11-10-5-3-2-4-9(10)6-7-12-11/h9-12H,2-8H2,1H3/t9-,10-,11?/m0/s1
InChIKeyCCQBXHHLGJRCJA-QRHSGQBVSA-N
XLogP1.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-1-(methoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The IUPAC name of (4aS,8aS)-1-(methoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline (CID 59045051) is (4aS,8aS)-1-(methoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline.
What is the SMILES notation for (4aS,8aS)-1-(methoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The canonical SMILES for (4aS,8aS)-1-(methoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline is COCC1NCC[C@@H]2CCCC[C@H]12.
What is the InChIKey of (4aS,8aS)-1-(methoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
The InChIKey is CCQBXHHLGJRCJA-QRHSGQBVSA-N. The full InChI is InChI=1S/C11H21NO/c1-13-8-11-10-5-3-2-4-9(10)6-7-12-11/h9-12H,2-8H2,1H3/t9-,10-,11?/m0/s1.
What are the key properties of (4aS,8aS)-1-(methoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline?
(4aS,8aS)-1-(methoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline has a molecular weight of 183.29 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-1-(methoxymethyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline is sourced from PubChem (CID 59045051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).