(4aR,8aS)-2-(4-aminocyclohexa-1,5-dien-1-yl)-1,2,3,4,4a,5,8,8a-octahydroquinolin-6-ol

C15H22N2O — CID 118178720

IUPAC(4aR,8aS)-2-(4-aminocyclohexa-1,5-dien-1-yl)-1,2,3,4,4a,5,8,8a-octahydroquinolin-6-ol
SMILESNC1C=CC(C2CC[C@@H]3CC(O)=CC[C@@H]3N2)=CC1
InChIInChI=1S/C15H22N2O/c16-12-4-1-10(2-5-12)14-7-3-11-9-13(18)6-8-15(11)17-14/h1-2,4,6,11-12,14-15,17-18H,3,5,7-9,16H2/t11-,12?,14?,15+/m1/s1
InChIKeyHSMHXVVLOVWTTR-DGLGBPBLSA-N
MW246.35 g/mol
LogP2.17
Rot. Bonds1

About (4aR,8aS)-2-(4-aminocyclohexa-1,5-dien-1-yl)-1,2,3,4,4a,5,8,8a-octahydroquinolin-6-ol

(4aR,8aS)-2-(4-aminocyclohexa-1,5-dien-1-yl)-1,2,3,4,4a,5,8,8a-octahydroquinolin-6-ol (PubChem CID 118178720) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is (4aR,8aS)-2-(4-aminocyclohexa-1,5-dien-1-yl)-1,2,3,4,4a,5,8,8a-octahydroquinolin-6-ol.

Molecular Properties

Compound Name(4aR,8aS)-2-(4-aminocyclohexa-1,5-dien-1-yl)-1,2,3,4,4a,5,8,8a-octahydroquinolin-6-ol
PubChem CID118178720
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name(4aR,8aS)-2-(4-aminocyclohexa-1,5-dien-1-yl)-1,2,3,4,4a,5,8,8a-octahydroquinolin-6-ol
SMILESNC1C=CC(C2CC[C@@H]3CC(O)=CC[C@@H]3N2)=CC1
InChIInChI=1S/C15H22N2O/c16-12-4-1-10(2-5-12)14-7-3-11-9-13(18)6-8-15(11)17-14/h1-2,4,6,11-12,14-15,17-18H,3,5,7-9,16H2/t11-,12?,14?,15+/m1/s1
InChIKeyHSMHXVVLOVWTTR-DGLGBPBLSA-N
XLogP2.17
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-2-(4-aminocyclohexa-1,5-dien-1-yl)-1,2,3,4,4a,5,8,8a-octahydroquinolin-6-ol?
The IUPAC name of (4aR,8aS)-2-(4-aminocyclohexa-1,5-dien-1-yl)-1,2,3,4,4a,5,8,8a-octahydroquinolin-6-ol (CID 118178720) is (4aR,8aS)-2-(4-aminocyclohexa-1,5-dien-1-yl)-1,2,3,4,4a,5,8,8a-octahydroquinolin-6-ol.
What is the SMILES notation for (4aR,8aS)-2-(4-aminocyclohexa-1,5-dien-1-yl)-1,2,3,4,4a,5,8,8a-octahydroquinolin-6-ol?
The canonical SMILES for (4aR,8aS)-2-(4-aminocyclohexa-1,5-dien-1-yl)-1,2,3,4,4a,5,8,8a-octahydroquinolin-6-ol is NC1C=CC(C2CC[C@@H]3CC(O)=CC[C@@H]3N2)=CC1.
What is the InChIKey of (4aR,8aS)-2-(4-aminocyclohexa-1,5-dien-1-yl)-1,2,3,4,4a,5,8,8a-octahydroquinolin-6-ol?
The InChIKey is HSMHXVVLOVWTTR-DGLGBPBLSA-N. The full InChI is InChI=1S/C15H22N2O/c16-12-4-1-10(2-5-12)14-7-3-11-9-13(18)6-8-15(11)17-14/h1-2,4,6,11-12,14-15,17-18H,3,5,7-9,16H2/t11-,12?,14?,15+/m1/s1.
What are the key properties of (4aR,8aS)-2-(4-aminocyclohexa-1,5-dien-1-yl)-1,2,3,4,4a,5,8,8a-octahydroquinolin-6-ol?
(4aR,8aS)-2-(4-aminocyclohexa-1,5-dien-1-yl)-1,2,3,4,4a,5,8,8a-octahydroquinolin-6-ol has a molecular weight of 246.35 g/mol, XLogP of 2.17, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-2-(4-aminocyclohexa-1,5-dien-1-yl)-1,2,3,4,4a,5,8,8a-octahydroquinolin-6-ol is sourced from PubChem (CID 118178720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).