(1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine;(3S)-1,3-di(propan-2-yl)pyrrolidine;(3R)-1,3-di(propan-2-yl)pyrrolidine

C52H109N7 — CID 157229262

About (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine;(3S)-1,3-di(propan-2-yl)pyrrolidine;(3R)-1,3-di(propan-2-yl)pyrrolidine

(1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine;(3S)-1,3-di(propan-2-yl)pyrrolidine;(3R)-1,3-di(propan-2-yl)pyrrolidine (PubChem CID 157229262) has the molecular formula C52H109N7 and a molecular weight of 832.49 g/mol. Its IUPAC name is (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine;(3S)-1,3-di(propan-2-yl)pyrrolidine;(3R)-1,3-di(propan-2-yl)pyrrolidine.

Molecular Properties

• Compound Name: (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine;(3S)-1,3-di(propan-2-yl)pyrrolidine;(3R)-1,3-di(propan-2-yl)pyrrolidine
• PubChem CID: 157229262
• Molecular Formula: C52H109N7
• Molecular Weight: 832.49 g/mol
• Exact Mass: 831.87
• IUPAC Name: (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine;(3S)-1,3-di(propan-2-yl)pyrrolidine;(3R)-1,3-di(propan-2-yl)pyrrolidine
• SMILES: CC(C)C1CCN(C(C)C)CC1.CC(C)N1CCN(C(C)C)CC1.CC(C)N1C[C@@H]2C[C@H]1CN2C(C)C.CC(C)[C@@H]1CCN(C(C)C)C1.CC(C)[C@H]1CCN(C(C)C)C1
• InChI: InChI=1S/C11H22N2.C11H23N.C10H22N2.2C10H21N/c1-8(2)12-6-11-5-10(12)7-13(11)9(3)4;2*1-9(2)11-5-7-12(8-6-11)10(3)4;2*1-8(2)10-5-6-11(7-10)9(3)4/h8-11H,5-7H2,1-4H3;9-11H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3;2*8-10H,5-7H2,1-4H3/t10-,11-;;;2*10-/m0..10/s1
• InChIKey: ATXLXNXFTDKFOL-WIRBHLGZSA-N
• XLogP: 10.49
• TPSA: 22.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.49
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine;(3S)-1,3-di(propan-2-yl)pyrrolidine;(3R)-1,3-di(propan-2-yl)pyrrolidine?

The IUPAC name of (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine;(3S)-1,3-di(propan-2-yl)pyrrolidine;(3R)-1,3-di(propan-2-yl)pyrrolidine (CID 157229262) is (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine;(3S)-1,3-di(propan-2-yl)pyrrolidine;(3R)-1,3-di(propan-2-yl)pyrrolidine.

What is the SMILES notation for (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine;(3S)-1,3-di(propan-2-yl)pyrrolidine;(3R)-1,3-di(propan-2-yl)pyrrolidine?

The canonical SMILES for (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine;(3S)-1,3-di(propan-2-yl)pyrrolidine;(3R)-1,3-di(propan-2-yl)pyrrolidine is CC(C)C1CCN(C(C)C)CC1.CC(C)N1CCN(C(C)C)CC1.CC(C)N1C[C@@H]2C[C@H]1CN2C(C)C.CC(C)[C@@H]1CCN(C(C)C)C1.CC(C)[C@H]1CCN(C(C)C)C1.

What is the InChIKey of (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine;(3S)-1,3-di(propan-2-yl)pyrrolidine;(3R)-1,3-di(propan-2-yl)pyrrolidine?

The InChIKey is ATXLXNXFTDKFOL-WIRBHLGZSA-N. The full InChI is InChI=1S/C11H22N2.C11H23N.C10H22N2.2C10H21N/c1-8(2)12-6-11-5-10(12)7-13(11)9(3)4;2*1-9(2)11-5-7-12(8-6-11)10(3)4;2*1-8(2)10-5-6-11(7-10)9(3)4/h8-11H,5-7H2,1-4H3;9-11H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3;2*8-10H,5-7H2,1-4H3/t10-,11-;;;2*10-/m0..10/s1.

What are the key properties of (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine;(3S)-1,3-di(propan-2-yl)pyrrolidine;(3R)-1,3-di(propan-2-yl)pyrrolidine?

(1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine;(3S)-1,3-di(propan-2-yl)pyrrolidine;(3R)-1,3-di(propan-2-yl)pyrrolidine has a molecular weight of 832.49 g/mol, XLogP of 10.49, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S)-2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine;1,4-di(propan-2-yl)piperidine;(3S)-1,3-di(propan-2-yl)pyrrolidine;(3R)-1,3-di(propan-2-yl)pyrrolidine is sourced from PubChem (CID 157229262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).