(3aR,4Z,9Z,10aS)-2-methyl-3,3a,6,7,8,10a-hexahydrocyclonona[b]pyrrole

C12H17N — CID 102274163

IUPAC(3aR,4Z,9Z,10aS)-2-methyl-3,3a,6,7,8,10a-hexahydrocyclonona[b]pyrrole
SMILESCC1=N[C@H]2/C=C\CCC/C=C\[C@H]2C1
InChIInChI=1S/C12H17N/c1-10-9-11-7-5-3-2-4-6-8-12(11)13-10/h5-8,11-12H,2-4,9H2,1H3/b7-5-,8-6-/t11-,12-/m0/s1
InChIKeyLHJOZPYYVZLRAD-NHEBJRQNSA-N
MW175.27 g/mol
LogP3.13
Rot. Bonds

About (3aR,4Z,9Z,10aS)-2-methyl-3,3a,6,7,8,10a-hexahydrocyclonona[b]pyrrole

(3aR,4Z,9Z,10aS)-2-methyl-3,3a,6,7,8,10a-hexahydrocyclonona[b]pyrrole (PubChem CID 102274163) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is (3aR,4Z,9Z,10aS)-2-methyl-3,3a,6,7,8,10a-hexahydrocyclonona[b]pyrrole.

Molecular Properties

Compound Name(3aR,4Z,9Z,10aS)-2-methyl-3,3a,6,7,8,10a-hexahydrocyclonona[b]pyrrole
PubChem CID102274163
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name(3aR,4Z,9Z,10aS)-2-methyl-3,3a,6,7,8,10a-hexahydrocyclonona[b]pyrrole
SMILESCC1=N[C@H]2/C=C\CCC/C=C\[C@H]2C1
InChIInChI=1S/C12H17N/c1-10-9-11-7-5-3-2-4-6-8-12(11)13-10/h5-8,11-12H,2-4,9H2,1H3/b7-5-,8-6-/t11-,12-/m0/s1
InChIKeyLHJOZPYYVZLRAD-NHEBJRQNSA-N
XLogP3.13
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,4Z,9Z,10aS)-2-methyl-3,3a,6,7,8,10a-hexahydrocyclonona[b]pyrrole with MolForge

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Related Compounds

(4Z,9Z)-2-methyl-3,3a,6,7,8,10a-hexahydrocyclonona[b]pyrrole
CID 11298264
5-methyl-2-(6-methylhept-5-en-2-yl)-3,4-dihydro-2H-pyrrole
CID 102519273
(2R)-5-methyl-2-(6-methylhept-5-en-2-yl)-3,4-dihydro-2H-pyrrole
CID 155937170
3,4,4a,5-tetrahydro-2H-cyclopenta[b]pyridine
CID 164669517
(4S)-5-methyl-4-[(Z)-tridec-5-enyl]-3,4-dihydro-2H-pyrrole
CID 162967188
(4S)-5-methyl-4-[(Z)-pentadec-7-enyl]-3,4-dihydro-2H-pyrrole
CID 163028765
3,4-Dihydro-5-methyl-4-[(7Z)-pentadecenyl]-2H-pyrrole
CID 5369018
2,3,3-Trimethyl-3a,7a-dihydroindole
CID 17797756
3,3a,4,5-tetrahydro-2H-indole
CID 53636670
2,6-Dicyclopentyl-2,5-dihydropyridine
CID 53826435
2-methyl-3,3a,4,5-tetrahydro-2H-indole
CID 53955660
3,3a,4,7-tetrahydro-2H-indole
CID 54297230

Frequently Asked Questions

What is the IUPAC name of (3aR,4Z,9Z,10aS)-2-methyl-3,3a,6,7,8,10a-hexahydrocyclonona[b]pyrrole?
The IUPAC name of (3aR,4Z,9Z,10aS)-2-methyl-3,3a,6,7,8,10a-hexahydrocyclonona[b]pyrrole (CID 102274163) is (3aR,4Z,9Z,10aS)-2-methyl-3,3a,6,7,8,10a-hexahydrocyclonona[b]pyrrole.
What is the SMILES notation for (3aR,4Z,9Z,10aS)-2-methyl-3,3a,6,7,8,10a-hexahydrocyclonona[b]pyrrole?
The canonical SMILES for (3aR,4Z,9Z,10aS)-2-methyl-3,3a,6,7,8,10a-hexahydrocyclonona[b]pyrrole is CC1=N[C@H]2/C=C\CCC/C=C\[C@H]2C1.
What is the InChIKey of (3aR,4Z,9Z,10aS)-2-methyl-3,3a,6,7,8,10a-hexahydrocyclonona[b]pyrrole?
The InChIKey is LHJOZPYYVZLRAD-NHEBJRQNSA-N. The full InChI is InChI=1S/C12H17N/c1-10-9-11-7-5-3-2-4-6-8-12(11)13-10/h5-8,11-12H,2-4,9H2,1H3/b7-5-,8-6-/t11-,12-/m0/s1.
What are the key properties of (3aR,4Z,9Z,10aS)-2-methyl-3,3a,6,7,8,10a-hexahydrocyclonona[b]pyrrole?
(3aR,4Z,9Z,10aS)-2-methyl-3,3a,6,7,8,10a-hexahydrocyclonona[b]pyrrole has a molecular weight of 175.27 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4Z,9Z,10aS)-2-methyl-3,3a,6,7,8,10a-hexahydrocyclonona[b]pyrrole is sourced from PubChem (CID 102274163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).