(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline

C9H17N — CID 6994352

IUPAC(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
SMILESC1CC[C@H]2NCCC[C@@H]2C1
InChIInChI=1S/C9H17N/c1-2-6-9-8(4-1)5-3-7-10-9/h8-10H,1-7H2/t8-,9+/m0/s1
InChIKeyPOTIYWUALSJREP-DTWKUNHWSA-N
MW139.24 g/mol
LogP1.93
Rot. Bonds

About (4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline

(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline (PubChem CID 6994352) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is (4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline.

Molecular Properties

Compound Name(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
PubChem CID6994352
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC Name(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
SMILESC1CC[C@H]2NCCC[C@@H]2C1
InChIInChI=1S/C9H17N/c1-2-6-9-8(4-1)5-3-7-10-9/h8-10H,1-7H2/t8-,9+/m0/s1
InChIKeyPOTIYWUALSJREP-DTWKUNHWSA-N
XLogP1.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The IUPAC name of (4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline (CID 6994352) is (4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline.
What is the SMILES notation for (4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The canonical SMILES for (4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline is C1CC[C@H]2NCCC[C@@H]2C1.
What is the InChIKey of (4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The InChIKey is POTIYWUALSJREP-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H17N/c1-2-6-9-8(4-1)5-3-7-10-9/h8-10H,1-7H2/t8-,9+/m0/s1.
What are the key properties of (4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
(4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline has a molecular weight of 139.24 g/mol, XLogP of 1.93, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline is sourced from PubChem (CID 6994352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).