(5aR,7R,8aR)-7-methyl-5,5a,6,7,8,8a-hexahydropentaleno[2,1-b]pyridine

C12H15N — CID 154715452

IUPAC(5aR,7R,8aR)-7-methyl-5,5a,6,7,8,8a-hexahydropentaleno[2,1-b]pyridine
SMILESC[C@@H]1C[C@@H]2Cc3ncccc3[C@@H]2C1
InChIInChI=1S/C12H15N/c1-8-5-9-7-12-10(11(9)6-8)3-2-4-13-12/h2-4,8-9,11H,5-7H2,1H3/t8-,9-,11-/m1/s1
InChIKeyHGMMYYKVXLHVCR-FXPVBKGRSA-N
MW173.26 g/mol
LogP2.77
Rot. Bonds

About (5aR,7R,8aR)-7-methyl-5,5a,6,7,8,8a-hexahydropentaleno[2,1-b]pyridine

(5aR,7R,8aR)-7-methyl-5,5a,6,7,8,8a-hexahydropentaleno[2,1-b]pyridine (PubChem CID 154715452) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is (5aR,7R,8aR)-7-methyl-5,5a,6,7,8,8a-hexahydropentaleno[2,1-b]pyridine.

Molecular Properties

Compound Name(5aR,7R,8aR)-7-methyl-5,5a,6,7,8,8a-hexahydropentaleno[2,1-b]pyridine
PubChem CID154715452
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name(5aR,7R,8aR)-7-methyl-5,5a,6,7,8,8a-hexahydropentaleno[2,1-b]pyridine
SMILESC[C@@H]1C[C@@H]2Cc3ncccc3[C@@H]2C1
InChIInChI=1S/C12H15N/c1-8-5-9-7-12-10(11(9)6-8)3-2-4-13-12/h2-4,8-9,11H,5-7H2,1H3/t8-,9-,11-/m1/s1
InChIKeyHGMMYYKVXLHVCR-FXPVBKGRSA-N
XLogP2.77
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5aR,7R,8aR)-7-methyl-5,5a,6,7,8,8a-hexahydropentaleno[2,1-b]pyridine?
The IUPAC name of (5aR,7R,8aR)-7-methyl-5,5a,6,7,8,8a-hexahydropentaleno[2,1-b]pyridine (CID 154715452) is (5aR,7R,8aR)-7-methyl-5,5a,6,7,8,8a-hexahydropentaleno[2,1-b]pyridine.
What is the SMILES notation for (5aR,7R,8aR)-7-methyl-5,5a,6,7,8,8a-hexahydropentaleno[2,1-b]pyridine?
The canonical SMILES for (5aR,7R,8aR)-7-methyl-5,5a,6,7,8,8a-hexahydropentaleno[2,1-b]pyridine is C[C@@H]1C[C@@H]2Cc3ncccc3[C@@H]2C1.
What is the InChIKey of (5aR,7R,8aR)-7-methyl-5,5a,6,7,8,8a-hexahydropentaleno[2,1-b]pyridine?
The InChIKey is HGMMYYKVXLHVCR-FXPVBKGRSA-N. The full InChI is InChI=1S/C12H15N/c1-8-5-9-7-12-10(11(9)6-8)3-2-4-13-12/h2-4,8-9,11H,5-7H2,1H3/t8-,9-,11-/m1/s1.
What are the key properties of (5aR,7R,8aR)-7-methyl-5,5a,6,7,8,8a-hexahydropentaleno[2,1-b]pyridine?
(5aR,7R,8aR)-7-methyl-5,5a,6,7,8,8a-hexahydropentaleno[2,1-b]pyridine has a molecular weight of 173.26 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,7R,8aR)-7-methyl-5,5a,6,7,8,8a-hexahydropentaleno[2,1-b]pyridine is sourced from PubChem (CID 154715452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).