(1R,5S)-3-tert-butyl-8-methyl-3-azabicyclo[3.2.1]octane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;(1S,5R)-8-methyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane;9-methyl-7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane

C53H104N8O — CID 160836818

IUPAC(1R,5S)-3-tert-butyl-8-methyl-3-azabicyclo[3.2.1]octane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;(1S,5R)-8-methyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane;9-methyl-7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane
SMILESCC(C)C1C[C@H]2CC[C@@H](C1)N2C.CC(C)N1C2CC1CN(C)C2.CC(C)N1CC2COCC(C1)N2C.CC1[C@@H]2CC[C@H]1CN(C(C)(C)C)C2.CN1CC2CCC(C1)N2C(C)(C)C
InChIInChI=1S/C12H23N.C11H22N2.C11H21N.C10H20N2O.C9H18N2/c1-9-10-5-6-11(9)8-13(7-10)12(2,3)4;1-11(2,3)13-9-5-6-10(13)8-12(4)7-9;1-8(2)9-6-10-4-5-11(7-9)12(10)3;1-8(2)12-4-9-6-13-7-10(5-12)11(9)3;1-7(2)11-8-4-9(11)6-10(3)5-8/h9-11H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3;8-11H,4-7H2,1-3H3;8-10H,4-7H2,1-3H3;7-9H,4-6H2,1-3H3/t9?,10-,11+;;9?,10-,11+;;
InChIKeySHNALAIOMJIBHT-LBQMICGASA-N
MW869.47 g/mol
LogP8.03
Rot. Bonds3

About (1R,5S)-3-tert-butyl-8-methyl-3-azabicyclo[3.2.1]octane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;(1S,5R)-8-methyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane;9-methyl-7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane

(1R,5S)-3-tert-butyl-8-methyl-3-azabicyclo[3.2.1]octane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;(1S,5R)-8-methyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane;9-methyl-7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane (PubChem CID 160836818) has the molecular formula C53H104N8O and a molecular weight of 869.47 g/mol. Its IUPAC name is (1R,5S)-3-tert-butyl-8-methyl-3-azabicyclo[3.2.1]octane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;(1S,5R)-8-methyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane;9-methyl-7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1R,5S)-3-tert-butyl-8-methyl-3-azabicyclo[3.2.1]octane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;(1S,5R)-8-methyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane;9-methyl-7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane
PubChem CID160836818
Molecular FormulaC53H104N8O
Molecular Weight869.47 g/mol
Exact Mass868.83
IUPAC Name(1R,5S)-3-tert-butyl-8-methyl-3-azabicyclo[3.2.1]octane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;(1S,5R)-8-methyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane;9-methyl-7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane
SMILESCC(C)C1C[C@H]2CC[C@@H](C1)N2C.CC(C)N1C2CC1CN(C)C2.CC(C)N1CC2COCC(C1)N2C.CC1[C@@H]2CC[C@H]1CN(C(C)(C)C)C2.CN1CC2CCC(C1)N2C(C)(C)C
InChIInChI=1S/C12H23N.C11H22N2.C11H21N.C10H20N2O.C9H18N2/c1-9-10-5-6-11(9)8-13(7-10)12(2,3)4;1-11(2,3)13-9-5-6-10(13)8-12(4)7-9;1-8(2)9-6-10-4-5-11(7-9)12(10)3;1-8(2)12-4-9-6-13-7-10(5-12)11(9)3;1-7(2)11-8-4-9(11)6-10(3)5-8/h9-11H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3;8-11H,4-7H2,1-3H3;8-10H,4-7H2,1-3H3;7-9H,4-6H2,1-3H3/t9?,10-,11+;;9?,10-,11+;;
InChIKeySHNALAIOMJIBHT-LBQMICGASA-N
XLogP8.03
TPSA35.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.47
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (1R,5S)-3-tert-butyl-8-methyl-3-azabicyclo[3.2.1]octane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;(1S,5R)-8-methyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane;9-methyl-7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-tert-butyl-8-methyl-3-azabicyclo[3.2.1]octane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;(1S,5R)-8-methyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane;9-methyl-7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane?
The IUPAC name of (1R,5S)-3-tert-butyl-8-methyl-3-azabicyclo[3.2.1]octane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;(1S,5R)-8-methyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane;9-methyl-7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane (CID 160836818) is (1R,5S)-3-tert-butyl-8-methyl-3-azabicyclo[3.2.1]octane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;(1S,5R)-8-methyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane;9-methyl-7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for (1R,5S)-3-tert-butyl-8-methyl-3-azabicyclo[3.2.1]octane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;(1S,5R)-8-methyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane;9-methyl-7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane?
The canonical SMILES for (1R,5S)-3-tert-butyl-8-methyl-3-azabicyclo[3.2.1]octane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;(1S,5R)-8-methyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane;9-methyl-7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane is CC(C)C1C[C@H]2CC[C@@H](C1)N2C.CC(C)N1C2CC1CN(C)C2.CC(C)N1CC2COCC(C1)N2C.CC1[C@@H]2CC[C@H]1CN(C(C)(C)C)C2.CN1CC2CCC(C1)N2C(C)(C)C.
What is the InChIKey of (1R,5S)-3-tert-butyl-8-methyl-3-azabicyclo[3.2.1]octane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;(1S,5R)-8-methyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane;9-methyl-7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane?
The InChIKey is SHNALAIOMJIBHT-LBQMICGASA-N. The full InChI is InChI=1S/C12H23N.C11H22N2.C11H21N.C10H20N2O.C9H18N2/c1-9-10-5-6-11(9)8-13(7-10)12(2,3)4;1-11(2,3)13-9-5-6-10(13)8-12(4)7-9;1-8(2)9-6-10-4-5-11(7-9)12(10)3;1-8(2)12-4-9-6-13-7-10(5-12)11(9)3;1-7(2)11-8-4-9(11)6-10(3)5-8/h9-11H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3;8-11H,4-7H2,1-3H3;8-10H,4-7H2,1-3H3;7-9H,4-6H2,1-3H3/t9?,10-,11+;;9?,10-,11+;;.
What are the key properties of (1R,5S)-3-tert-butyl-8-methyl-3-azabicyclo[3.2.1]octane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;(1S,5R)-8-methyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane;9-methyl-7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane?
(1R,5S)-3-tert-butyl-8-methyl-3-azabicyclo[3.2.1]octane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;(1S,5R)-8-methyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane;9-methyl-7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane has a molecular weight of 869.47 g/mol, XLogP of 8.03, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-tert-butyl-8-methyl-3-azabicyclo[3.2.1]octane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;(1S,5R)-8-methyl-3-propan-2-yl-8-azabicyclo[3.2.1]octane;3-methyl-6-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane;9-methyl-7-propan-2-yl-3-oxa-7,9-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 160836818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).