6-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;5-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;6-tert-butyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridine;5-tert-butyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;7-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;2-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene

C72H136N4 — CID 158694990

About 6-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;5-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;6-tert-butyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridine;5-tert-butyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;7-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;2-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene

6-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;5-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;6-tert-butyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridine;5-tert-butyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;7-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;2-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene (PubChem CID 158694990) has the molecular formula C72H136N4 and a molecular weight of 1057.91 g/mol. Its IUPAC name is 6-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;5-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;6-tert-butyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridine;5-tert-butyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;7-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;2-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene.

Molecular Properties

• Compound Name: 6-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;5-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;6-tert-butyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridine;5-tert-butyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;7-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;2-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene
• PubChem CID: 158694990
• Molecular Formula: C72H136N4
• Molecular Weight: 1057.91 g/mol
• Exact Mass: 1057.08
• IUPAC Name: 6-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;5-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;6-tert-butyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridine;5-tert-butyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;7-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;2-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene
• SMILES: CC(C)(C)C1CC2CCNC2C1.CC(C)(C)C1CC2CCNCC2C1.CC(C)(C)C1CCC2CCCC2C1.CC(C)(C)C1CCC2CNCCC2C1.CC(C)C1CC2CCCC2C1.CC(C)C1CCC2CCNCC2C1
• InChI: InChI=1S/C13H25N.C13H24.2C12H23N.C11H21N.C11H20/c1-13(2,3)12-5-4-11-9-14-7-6-10(11)8-12;1-13(2,3)12-8-7-10-5-4-6-11(10)9-12;1-12(2,3)11-6-9-4-5-13-8-10(9)7-11;1-9(2)11-4-3-10-5-6-13-8-12(10)7-11;1-11(2,3)9-6-8-4-5-12-10(8)7-9;1-8(2)11-6-9-4-3-5-10(9)7-11/h10-12,14H,4-9H2,1-3H3;10-12H,4-9H2,1-3H3;9-11,13H,4-8H2,1-3H3;9-13H,3-8H2,1-2H3;8-10,12H,4-7H2,1-3H3;8-11H,3-7H2,1-2H3
• InChIKey: IGUZSDGVERGXGQ-UHFFFAOYSA-N
• XLogP: 18.53
• TPSA: 48.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1057.91
LogP ≤ 5	18.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;5-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;6-tert-butyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridine;5-tert-butyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;7-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;2-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene?

The IUPAC name of 6-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;5-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;6-tert-butyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridine;5-tert-butyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;7-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;2-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene (CID 158694990) is 6-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;5-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;6-tert-butyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridine;5-tert-butyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;7-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;2-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene.

What is the SMILES notation for 6-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;5-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;6-tert-butyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridine;5-tert-butyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;7-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;2-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene?

The canonical SMILES for 6-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;5-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;6-tert-butyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridine;5-tert-butyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;7-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;2-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene is CC(C)(C)C1CC2CCNC2C1.CC(C)(C)C1CC2CCNCC2C1.CC(C)(C)C1CCC2CCCC2C1.CC(C)(C)C1CCC2CNCCC2C1.CC(C)C1CC2CCCC2C1.CC(C)C1CCC2CCNCC2C1.

What is the InChIKey of 6-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;5-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;6-tert-butyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridine;5-tert-butyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;7-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;2-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene?

The InChIKey is IGUZSDGVERGXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N.C13H24.2C12H23N.C11H21N.C11H20/c1-13(2,3)12-5-4-11-9-14-7-6-10(11)8-12;1-13(2,3)12-8-7-10-5-4-6-11(10)9-12;1-12(2,3)11-6-9-4-5-13-8-10(9)7-11;1-9(2)11-4-3-10-5-6-13-8-12(10)7-11;1-11(2,3)9-6-8-4-5-12-10(8)7-9;1-8(2)11-6-9-4-3-5-10(9)7-11/h10-12,14H,4-9H2,1-3H3;10-12H,4-9H2,1-3H3;9-11,13H,4-8H2,1-3H3;9-13H,3-8H2,1-2H3;8-10,12H,4-7H2,1-3H3;8-11H,3-7H2,1-2H3.

What are the key properties of 6-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;5-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;6-tert-butyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridine;5-tert-butyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;7-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;2-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene?

6-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;5-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;6-tert-butyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridine;5-tert-butyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;7-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;2-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene has a molecular weight of 1057.91 g/mol, XLogP of 18.53, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;5-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole;6-tert-butyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[c]pyridine;5-tert-butyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;7-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline;2-propan-2-yl-1,2,3,3a,4,5,6,6a-octahydropentalene is sourced from PubChem (CID 158694990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).