(3aR,9bS)-5-methyl-1,3,3a,9b-tetrahydrofuro[3,4-c]isoquinoline

C12H13NO — CID 155931739

IUPAC(3aR,9bS)-5-methyl-1,3,3a,9b-tetrahydrofuro[3,4-c]isoquinoline
SMILESCC1=N[C@H]2COC[C@H]2c2ccccc21
InChIInChI=1S/C12H13NO/c1-8-9-4-2-3-5-10(9)11-6-14-7-12(11)13-8/h2-5,11-12H,6-7H2,1H3/t11-,12-/m0/s1
InChIKeyYHQKRLGHVQDMTD-RYUDHWBXSA-N
MW187.24 g/mol
LogP1.99
Rot. Bonds

About (3aR,9bS)-5-methyl-1,3,3a,9b-tetrahydrofuro[3,4-c]isoquinoline

(3aR,9bS)-5-methyl-1,3,3a,9b-tetrahydrofuro[3,4-c]isoquinoline (PubChem CID 155931739) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is (3aR,9bS)-5-methyl-1,3,3a,9b-tetrahydrofuro[3,4-c]isoquinoline.

Molecular Properties

Compound Name(3aR,9bS)-5-methyl-1,3,3a,9b-tetrahydrofuro[3,4-c]isoquinoline
PubChem CID155931739
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name(3aR,9bS)-5-methyl-1,3,3a,9b-tetrahydrofuro[3,4-c]isoquinoline
SMILESCC1=N[C@H]2COC[C@H]2c2ccccc21
InChIInChI=1S/C12H13NO/c1-8-9-4-2-3-5-10(9)11-6-14-7-12(11)13-8/h2-5,11-12H,6-7H2,1H3/t11-,12-/m0/s1
InChIKeyYHQKRLGHVQDMTD-RYUDHWBXSA-N
XLogP1.99
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 163631971
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CID 123702509
9-methyl-1,2,2a,10b-tetrahydrocyclobuta[l]phenanthrene
CID 144612902
(3R,4R)-3-tert-butyl-4-(2-fluorophenyl)oxolane
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4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 66240481
4b,5,10b,11-tetrahydrochrysene-6,12-dione
CID 11265495
heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-3,5,7,9,11,13,18,20,22,24,26,28-dodecaene
CID 20588402
(2,3-dimethyl-1H-inden-1-yl)-trimethylsilane
CID 18766748
chloro-(9H-fluoren-9-yl)-methylsilane
CID 91867940
(3aR,9S,9aS)-9-(benzenesulfonyl)-3,3a,9,9a-tetrahydro-1H-benzo[f][2]benzofuran-4-one
CID 101239030
4-methyl-2H-1,3-benzoxazine
CID 129065848
3-(2-iodophenyl)oxetane
CID 73425043

Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-5-methyl-1,3,3a,9b-tetrahydrofuro[3,4-c]isoquinoline?
The IUPAC name of (3aR,9bS)-5-methyl-1,3,3a,9b-tetrahydrofuro[3,4-c]isoquinoline (CID 155931739) is (3aR,9bS)-5-methyl-1,3,3a,9b-tetrahydrofuro[3,4-c]isoquinoline.
What is the SMILES notation for (3aR,9bS)-5-methyl-1,3,3a,9b-tetrahydrofuro[3,4-c]isoquinoline?
The canonical SMILES for (3aR,9bS)-5-methyl-1,3,3a,9b-tetrahydrofuro[3,4-c]isoquinoline is CC1=N[C@H]2COC[C@H]2c2ccccc21.
What is the InChIKey of (3aR,9bS)-5-methyl-1,3,3a,9b-tetrahydrofuro[3,4-c]isoquinoline?
The InChIKey is YHQKRLGHVQDMTD-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H13NO/c1-8-9-4-2-3-5-10(9)11-6-14-7-12(11)13-8/h2-5,11-12H,6-7H2,1H3/t11-,12-/m0/s1.
What are the key properties of (3aR,9bS)-5-methyl-1,3,3a,9b-tetrahydrofuro[3,4-c]isoquinoline?
(3aR,9bS)-5-methyl-1,3,3a,9b-tetrahydrofuro[3,4-c]isoquinoline has a molecular weight of 187.24 g/mol, XLogP of 1.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-5-methyl-1,3,3a,9b-tetrahydrofuro[3,4-c]isoquinoline is sourced from PubChem (CID 155931739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).