(4aS,7aR,11aS,14aR)-3,3,7,7,10,10,14,14-octamethyl-1,2,4,4a,7a,8,9,11,11a,14a-decahydroquinolino[2,3-b]acridine

C28H42N2 — CID 102329831

IUPAC(4aS,7aR,11aS,14aR)-3,3,7,7,10,10,14,14-octamethyl-1,2,4,4a,7a,8,9,11,11a,14a-decahydroquinolino[2,3-b]acridine
SMILESCC1(C)CC[C@H]2[C@H](C1)N=c1cc3c(cc1C2(C)C)=N[C@H]1CC(C)(C)CC[C@@H]1C3(C)C
InChIInChI=1S/C28H42N2/c1-25(2)11-9-17-23(15-25)29-21-13-20-22(14-19(21)27(17,5)6)30-24-16-26(3,4)12-10-18(24)28(20,7)8/h13-14,17-18,23-24H,9-12,15-16H2,1-8H3/t17-,18-,23-,24-/m0/s1
InChIKeySPWSUOAXUOZKGA-MQQADFIWSA-N
MW406.66 g/mol
LogP5.90
Rot. Bonds

About (4aS,7aR,11aS,14aR)-3,3,7,7,10,10,14,14-octamethyl-1,2,4,4a,7a,8,9,11,11a,14a-decahydroquinolino[2,3-b]acridine

(4aS,7aR,11aS,14aR)-3,3,7,7,10,10,14,14-octamethyl-1,2,4,4a,7a,8,9,11,11a,14a-decahydroquinolino[2,3-b]acridine (PubChem CID 102329831) has the molecular formula C28H42N2 and a molecular weight of 406.66 g/mol. Its IUPAC name is (4aS,7aR,11aS,14aR)-3,3,7,7,10,10,14,14-octamethyl-1,2,4,4a,7a,8,9,11,11a,14a-decahydroquinolino[2,3-b]acridine.

Molecular Properties

Compound Name(4aS,7aR,11aS,14aR)-3,3,7,7,10,10,14,14-octamethyl-1,2,4,4a,7a,8,9,11,11a,14a-decahydroquinolino[2,3-b]acridine
PubChem CID102329831
Molecular FormulaC28H42N2
Molecular Weight406.66 g/mol
Exact Mass406.33
IUPAC Name(4aS,7aR,11aS,14aR)-3,3,7,7,10,10,14,14-octamethyl-1,2,4,4a,7a,8,9,11,11a,14a-decahydroquinolino[2,3-b]acridine
SMILESCC1(C)CC[C@H]2[C@H](C1)N=c1cc3c(cc1C2(C)C)=N[C@H]1CC(C)(C)CC[C@@H]1C3(C)C
InChIInChI=1S/C28H42N2/c1-25(2)11-9-17-23(15-25)29-21-13-20-22(14-19(21)27(17,5)6)30-24-16-26(3,4)12-10-18(24)28(20,7)8/h13-14,17-18,23-24H,9-12,15-16H2,1-8H3/t17-,18-,23-,24-/m0/s1
InChIKeySPWSUOAXUOZKGA-MQQADFIWSA-N
XLogP5.90
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.66
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze (4aS,7aR,11aS,14aR)-3,3,7,7,10,10,14,14-octamethyl-1,2,4,4a,7a,8,9,11,11a,14a-decahydroquinolino[2,3-b]acridine with MolForge

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Related Compounds

N-cyclohexyl-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-imine
CID 135050320
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CID 90766013
(4aR,7aS,11aR,14aS)-3,3,7,7,10,10,14,14-octamethyl-1,2,4,4a,7a,8,9,11,11a,14a-decahydroquinolino[2,3-b]acridine
CID 10363995

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR,11aS,14aR)-3,3,7,7,10,10,14,14-octamethyl-1,2,4,4a,7a,8,9,11,11a,14a-decahydroquinolino[2,3-b]acridine?
The IUPAC name of (4aS,7aR,11aS,14aR)-3,3,7,7,10,10,14,14-octamethyl-1,2,4,4a,7a,8,9,11,11a,14a-decahydroquinolino[2,3-b]acridine (CID 102329831) is (4aS,7aR,11aS,14aR)-3,3,7,7,10,10,14,14-octamethyl-1,2,4,4a,7a,8,9,11,11a,14a-decahydroquinolino[2,3-b]acridine.
What is the SMILES notation for (4aS,7aR,11aS,14aR)-3,3,7,7,10,10,14,14-octamethyl-1,2,4,4a,7a,8,9,11,11a,14a-decahydroquinolino[2,3-b]acridine?
The canonical SMILES for (4aS,7aR,11aS,14aR)-3,3,7,7,10,10,14,14-octamethyl-1,2,4,4a,7a,8,9,11,11a,14a-decahydroquinolino[2,3-b]acridine is CC1(C)CC[C@H]2[C@H](C1)N=c1cc3c(cc1C2(C)C)=N[C@H]1CC(C)(C)CC[C@@H]1C3(C)C.
What is the InChIKey of (4aS,7aR,11aS,14aR)-3,3,7,7,10,10,14,14-octamethyl-1,2,4,4a,7a,8,9,11,11a,14a-decahydroquinolino[2,3-b]acridine?
The InChIKey is SPWSUOAXUOZKGA-MQQADFIWSA-N. The full InChI is InChI=1S/C28H42N2/c1-25(2)11-9-17-23(15-25)29-21-13-20-22(14-19(21)27(17,5)6)30-24-16-26(3,4)12-10-18(24)28(20,7)8/h13-14,17-18,23-24H,9-12,15-16H2,1-8H3/t17-,18-,23-,24-/m0/s1.
What are the key properties of (4aS,7aR,11aS,14aR)-3,3,7,7,10,10,14,14-octamethyl-1,2,4,4a,7a,8,9,11,11a,14a-decahydroquinolino[2,3-b]acridine?
(4aS,7aR,11aS,14aR)-3,3,7,7,10,10,14,14-octamethyl-1,2,4,4a,7a,8,9,11,11a,14a-decahydroquinolino[2,3-b]acridine has a molecular weight of 406.66 g/mol, XLogP of 5.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR,11aS,14aR)-3,3,7,7,10,10,14,14-octamethyl-1,2,4,4a,7a,8,9,11,11a,14a-decahydroquinolino[2,3-b]acridine is sourced from PubChem (CID 102329831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).