(1aR,7bS)-3,6-ditert-butyl-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline

C18H27N — CID 176615638

IUPAC(1aR,7bS)-3,6-ditert-butyl-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline
SMILESCC(C)(C)c1ccc2c(c1)[C@H]1C[C@H]1CN2C(C)(C)C
InChIInChI=1S/C18H27N/c1-17(2,3)13-7-8-16-15(10-13)14-9-12(14)11-19(16)18(4,5)6/h7-8,10,12,14H,9,11H2,1-6H3/t12-,14-/m0/s1
InChIKeyHFSGNVWDVNXKAB-JSGCOSHPSA-N
MW257.42 g/mol
LogP4.71
Rot. Bonds

About (1aR,7bS)-3,6-ditert-butyl-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline

(1aR,7bS)-3,6-ditert-butyl-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline (PubChem CID 176615638) has the molecular formula C18H27N and a molecular weight of 257.42 g/mol. Its IUPAC name is (1aR,7bS)-3,6-ditert-butyl-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline.

Molecular Properties

Compound Name(1aR,7bS)-3,6-ditert-butyl-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline
PubChem CID176615638
Molecular FormulaC18H27N
Molecular Weight257.42 g/mol
Exact Mass257.21
IUPAC Name(1aR,7bS)-3,6-ditert-butyl-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline
SMILESCC(C)(C)c1ccc2c(c1)[C@H]1C[C@H]1CN2C(C)(C)C
InChIInChI=1S/C18H27N/c1-17(2,3)13-7-8-16-15(10-13)14-9-12(14)11-19(16)18(4,5)6/h7-8,10,12,14H,9,11H2,1-6H3/t12-,14-/m0/s1
InChIKeyHFSGNVWDVNXKAB-JSGCOSHPSA-N
XLogP4.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1aR,7bS)-3,6-ditert-butyl-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline?
The IUPAC name of (1aR,7bS)-3,6-ditert-butyl-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline (CID 176615638) is (1aR,7bS)-3,6-ditert-butyl-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline.
What is the SMILES notation for (1aR,7bS)-3,6-ditert-butyl-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline?
The canonical SMILES for (1aR,7bS)-3,6-ditert-butyl-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline is CC(C)(C)c1ccc2c(c1)[C@H]1C[C@H]1CN2C(C)(C)C.
What is the InChIKey of (1aR,7bS)-3,6-ditert-butyl-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline?
The InChIKey is HFSGNVWDVNXKAB-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H27N/c1-17(2,3)13-7-8-16-15(10-13)14-9-12(14)11-19(16)18(4,5)6/h7-8,10,12,14H,9,11H2,1-6H3/t12-,14-/m0/s1.
What are the key properties of (1aR,7bS)-3,6-ditert-butyl-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline?
(1aR,7bS)-3,6-ditert-butyl-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline has a molecular weight of 257.42 g/mol, XLogP of 4.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,7bS)-3,6-ditert-butyl-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline is sourced from PubChem (CID 176615638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).