2-methylspiro[5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole-3,1'-cyclooctane]

C19H31N — CID 174265444

IUPAC2-methylspiro[5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole-3,1'-cyclooctane]
SMILESCC1=NC2=C(CCCCCCC2)C12CCCCCCC2
InChIInChI=1S/C19H31N/c1-16-19(14-10-6-3-7-11-15-19)17-12-8-4-2-5-9-13-18(17)20-16/h2-15H2,1H3
InChIKeyQMUYBIQZYYMYGQ-UHFFFAOYSA-N
MW273.46 g/mol
LogP6.19
Rot. Bonds

About 2-methylspiro[5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole-3,1'-cyclooctane]

2-methylspiro[5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole-3,1'-cyclooctane] (PubChem CID 174265444) has the molecular formula C19H31N and a molecular weight of 273.46 g/mol. Its IUPAC name is 2-methylspiro[5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole-3,1'-cyclooctane].

Molecular Properties

Compound Name2-methylspiro[5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole-3,1'-cyclooctane]
PubChem CID174265444
Molecular FormulaC19H31N
Molecular Weight273.46 g/mol
Exact Mass273.25
IUPAC Name2-methylspiro[5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole-3,1'-cyclooctane]
SMILESCC1=NC2=C(CCCCCCC2)C12CCCCCCC2
InChIInChI=1S/C19H31N/c1-16-19(14-10-6-3-7-11-15-19)17-12-8-4-2-5-9-13-18(17)20-16/h2-15H2,1H3
InChIKeyQMUYBIQZYYMYGQ-UHFFFAOYSA-N
XLogP6.19
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.46
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methylspiro[5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole-3,1'-cyclooctane]?
The IUPAC name of 2-methylspiro[5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole-3,1'-cyclooctane] (CID 174265444) is 2-methylspiro[5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole-3,1'-cyclooctane].
What is the SMILES notation for 2-methylspiro[5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole-3,1'-cyclooctane]?
The canonical SMILES for 2-methylspiro[5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole-3,1'-cyclooctane] is CC1=NC2=C(CCCCCCC2)C12CCCCCCC2.
What is the InChIKey of 2-methylspiro[5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole-3,1'-cyclooctane]?
The InChIKey is QMUYBIQZYYMYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N/c1-16-19(14-10-6-3-7-11-15-19)17-12-8-4-2-5-9-13-18(17)20-16/h2-15H2,1H3.
What are the key properties of 2-methylspiro[5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole-3,1'-cyclooctane]?
2-methylspiro[5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole-3,1'-cyclooctane] has a molecular weight of 273.46 g/mol, XLogP of 6.19, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylspiro[5,6,7,8,9,10-hexahydro-4H-cyclonona[b]pyrrole-3,1'-cyclooctane] is sourced from PubChem (CID 174265444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).