(4aS,10bR)-8-methyl-1,2,3,4,4a,10b-hexahydrobenzo[f]isoquinoline

C14H17N — CID 12850461

IUPAC(4aS,10bR)-8-methyl-1,2,3,4,4a,10b-hexahydrobenzo[f]isoquinoline
SMILESCc1ccc2c(c1)C=C[C@@H]1CNCC[C@@H]21
InChIInChI=1S/C14H17N/c1-10-2-5-13-11(8-10)3-4-12-9-15-7-6-14(12)13/h2-5,8,12,14-15H,6-7,9H2,1H3/t12-,14-/m1/s1
InChIKeyLCWBMHZRKVEFLF-TZMCWYRMSA-N
MW199.30 g/mol
LogP2.71
Rot. Bonds

About (4aS,10bR)-8-methyl-1,2,3,4,4a,10b-hexahydrobenzo[f]isoquinoline

(4aS,10bR)-8-methyl-1,2,3,4,4a,10b-hexahydrobenzo[f]isoquinoline (PubChem CID 12850461) has the molecular formula C14H17N and a molecular weight of 199.30 g/mol. Its IUPAC name is (4aS,10bR)-8-methyl-1,2,3,4,4a,10b-hexahydrobenzo[f]isoquinoline.

Molecular Properties

Compound Name(4aS,10bR)-8-methyl-1,2,3,4,4a,10b-hexahydrobenzo[f]isoquinoline
PubChem CID12850461
Molecular FormulaC14H17N
Molecular Weight199.30 g/mol
Exact Mass199.14
IUPAC Name(4aS,10bR)-8-methyl-1,2,3,4,4a,10b-hexahydrobenzo[f]isoquinoline
SMILESCc1ccc2c(c1)C=C[C@@H]1CNCC[C@@H]21
InChIInChI=1S/C14H17N/c1-10-2-5-13-11(8-10)3-4-12-9-15-7-6-14(12)13/h2-5,8,12,14-15H,6-7,9H2,1H3/t12-,14-/m1/s1
InChIKeyLCWBMHZRKVEFLF-TZMCWYRMSA-N
XLogP2.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aS,10bR)-8-methyl-1,2,3,4,4a,10b-hexahydrobenzo[f]isoquinoline?
The IUPAC name of (4aS,10bR)-8-methyl-1,2,3,4,4a,10b-hexahydrobenzo[f]isoquinoline (CID 12850461) is (4aS,10bR)-8-methyl-1,2,3,4,4a,10b-hexahydrobenzo[f]isoquinoline.
What is the SMILES notation for (4aS,10bR)-8-methyl-1,2,3,4,4a,10b-hexahydrobenzo[f]isoquinoline?
The canonical SMILES for (4aS,10bR)-8-methyl-1,2,3,4,4a,10b-hexahydrobenzo[f]isoquinoline is Cc1ccc2c(c1)C=C[C@@H]1CNCC[C@@H]21.
What is the InChIKey of (4aS,10bR)-8-methyl-1,2,3,4,4a,10b-hexahydrobenzo[f]isoquinoline?
The InChIKey is LCWBMHZRKVEFLF-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H17N/c1-10-2-5-13-11(8-10)3-4-12-9-15-7-6-14(12)13/h2-5,8,12,14-15H,6-7,9H2,1H3/t12-,14-/m1/s1.
What are the key properties of (4aS,10bR)-8-methyl-1,2,3,4,4a,10b-hexahydrobenzo[f]isoquinoline?
(4aS,10bR)-8-methyl-1,2,3,4,4a,10b-hexahydrobenzo[f]isoquinoline has a molecular weight of 199.30 g/mol, XLogP of 2.71, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bR)-8-methyl-1,2,3,4,4a,10b-hexahydrobenzo[f]isoquinoline is sourced from PubChem (CID 12850461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).