2-tert-butyl-5-[(4-tert-butylpiperazin-1-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

C20H39N3 — CID 176629904

IUPAC2-tert-butyl-5-[(4-tert-butylpiperazin-1-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCC(C)(C)N1CCN(CC2CC3CN(C(C)(C)C)CC3C2)CC1
InChIInChI=1S/C20H39N3/c1-19(2,3)22-9-7-21(8-10-22)13-16-11-17-14-23(20(4,5)6)15-18(17)12-16/h16-18H,7-15H2,1-6H3
InChIKeyIOVBMHXFEVSDCP-UHFFFAOYSA-N
MW321.55 g/mol
LogP3.16
Rot. Bonds2

About 2-tert-butyl-5-[(4-tert-butylpiperazin-1-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole

2-tert-butyl-5-[(4-tert-butylpiperazin-1-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (PubChem CID 176629904) has the molecular formula C20H39N3 and a molecular weight of 321.55 g/mol. Its IUPAC name is 2-tert-butyl-5-[(4-tert-butylpiperazin-1-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.

Molecular Properties

Compound Name2-tert-butyl-5-[(4-tert-butylpiperazin-1-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
PubChem CID176629904
Molecular FormulaC20H39N3
Molecular Weight321.55 g/mol
Exact Mass321.31
IUPAC Name2-tert-butyl-5-[(4-tert-butylpiperazin-1-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
SMILESCC(C)(C)N1CCN(CC2CC3CN(C(C)(C)C)CC3C2)CC1
InChIInChI=1S/C20H39N3/c1-19(2,3)22-9-7-21(8-10-22)13-16-11-17-14-23(20(4,5)6)15-18(17)12-16/h16-18H,7-15H2,1-6H3
InChIKeyIOVBMHXFEVSDCP-UHFFFAOYSA-N
XLogP3.16
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.55
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[(4-tert-butylpiperazin-1-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The IUPAC name of 2-tert-butyl-5-[(4-tert-butylpiperazin-1-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole (CID 176629904) is 2-tert-butyl-5-[(4-tert-butylpiperazin-1-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole.
What is the SMILES notation for 2-tert-butyl-5-[(4-tert-butylpiperazin-1-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The canonical SMILES for 2-tert-butyl-5-[(4-tert-butylpiperazin-1-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is CC(C)(C)N1CCN(CC2CC3CN(C(C)(C)C)CC3C2)CC1.
What is the InChIKey of 2-tert-butyl-5-[(4-tert-butylpiperazin-1-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
The InChIKey is IOVBMHXFEVSDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3/c1-19(2,3)22-9-7-21(8-10-22)13-16-11-17-14-23(20(4,5)6)15-18(17)12-16/h16-18H,7-15H2,1-6H3.
What are the key properties of 2-tert-butyl-5-[(4-tert-butylpiperazin-1-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole?
2-tert-butyl-5-[(4-tert-butylpiperazin-1-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole has a molecular weight of 321.55 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[(4-tert-butylpiperazin-1-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole is sourced from PubChem (CID 176629904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).