5-[(1-butyltetrazol-5-yl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C14H26N6 — CID 66210283

IUPAC5-[(1-butyltetrazol-5-yl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCCCn1nnnc1CN1CC2CNCC2C1CC
InChIInChI=1S/C14H26N6/c1-3-5-6-20-14(16-17-18-20)10-19-9-11-7-15-8-12(11)13(19)4-2/h11-13,15H,3-10H2,1-2H3
InChIKeyBZQDLNLXQGLYMU-UHFFFAOYSA-N
MW278.40 g/mol
LogP0.90
Rot. Bonds6

About 5-[(1-butyltetrazol-5-yl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-[(1-butyltetrazol-5-yl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 66210283) has the molecular formula C14H26N6 and a molecular weight of 278.40 g/mol. Its IUPAC name is 5-[(1-butyltetrazol-5-yl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[(1-butyltetrazol-5-yl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID66210283
Molecular FormulaC14H26N6
Molecular Weight278.40 g/mol
Exact Mass278.22
IUPAC Name5-[(1-butyltetrazol-5-yl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCCCn1nnnc1CN1CC2CNCC2C1CC
InChIInChI=1S/C14H26N6/c1-3-5-6-20-14(16-17-18-20)10-19-9-11-7-15-8-12(11)13(19)4-2/h11-13,15H,3-10H2,1-2H3
InChIKeyBZQDLNLXQGLYMU-UHFFFAOYSA-N
XLogP0.90
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-butyltetrazol-5-yl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[(1-butyltetrazol-5-yl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 66210283) is 5-[(1-butyltetrazol-5-yl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[(1-butyltetrazol-5-yl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[(1-butyltetrazol-5-yl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CCCCn1nnnc1CN1CC2CNCC2C1CC.
What is the InChIKey of 5-[(1-butyltetrazol-5-yl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is BZQDLNLXQGLYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N6/c1-3-5-6-20-14(16-17-18-20)10-19-9-11-7-15-8-12(11)13(19)4-2/h11-13,15H,3-10H2,1-2H3.
What are the key properties of 5-[(1-butyltetrazol-5-yl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-[(1-butyltetrazol-5-yl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 278.40 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-butyltetrazol-5-yl)methyl]-4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 66210283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).