(4aS,9R,9aR)-2-ethyl-7-methyl-9-(4-methylphenyl)-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridine;hydrochloride

C22H28ClN — CID 45262906

IUPAC(4aS,9R,9aR)-2-ethyl-7-methyl-9-(4-methylphenyl)-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridine;hydrochloride
SMILESCCN1CC[C@@H]2c3ccc(C)cc3[C@@H](c3ccc(C)cc3)[C@@H]2C1.Cl
InChIInChI=1S/C22H27N.ClH/c1-4-23-12-11-19-18-10-7-16(3)13-20(18)22(21(19)14-23)17-8-5-15(2)6-9-17;/h5-10,13,19,21-22H,4,11-12,14H2,1-3H3;1H/t19-,21-,22-;/m1./s1
InChIKeyKSWZYZWACMWTEV-NCBCLDNOSA-N
MW341.93 g/mol
LogP5.30
Rot. Bonds2

About (4aS,9R,9aR)-2-ethyl-7-methyl-9-(4-methylphenyl)-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridine;hydrochloride

(4aS,9R,9aR)-2-ethyl-7-methyl-9-(4-methylphenyl)-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridine;hydrochloride (PubChem CID 45262906) has the molecular formula C22H28ClN and a molecular weight of 341.93 g/mol. Its IUPAC name is (4aS,9R,9aR)-2-ethyl-7-methyl-9-(4-methylphenyl)-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridine;hydrochloride.

Molecular Properties

Compound Name(4aS,9R,9aR)-2-ethyl-7-methyl-9-(4-methylphenyl)-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridine;hydrochloride
PubChem CID45262906
Molecular FormulaC22H28ClN
Molecular Weight341.93 g/mol
Exact Mass341.19
IUPAC Name(4aS,9R,9aR)-2-ethyl-7-methyl-9-(4-methylphenyl)-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridine;hydrochloride
SMILESCCN1CC[C@@H]2c3ccc(C)cc3[C@@H](c3ccc(C)cc3)[C@@H]2C1.Cl
InChIInChI=1S/C22H27N.ClH/c1-4-23-12-11-19-18-10-7-16(3)13-20(18)22(21(19)14-23)17-8-5-15(2)6-9-17;/h5-10,13,19,21-22H,4,11-12,14H2,1-3H3;1H/t19-,21-,22-;/m1./s1
InChIKeyKSWZYZWACMWTEV-NCBCLDNOSA-N
XLogP5.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.93
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4aS,9R,9aR)-2-ethyl-7-methyl-9-(4-methylphenyl)-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,9R,9aR)-2-ethyl-7-methyl-9-(4-methylphenyl)-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridine;hydrochloride?
The IUPAC name of (4aS,9R,9aR)-2-ethyl-7-methyl-9-(4-methylphenyl)-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridine;hydrochloride (CID 45262906) is (4aS,9R,9aR)-2-ethyl-7-methyl-9-(4-methylphenyl)-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridine;hydrochloride.
What is the SMILES notation for (4aS,9R,9aR)-2-ethyl-7-methyl-9-(4-methylphenyl)-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridine;hydrochloride?
The canonical SMILES for (4aS,9R,9aR)-2-ethyl-7-methyl-9-(4-methylphenyl)-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridine;hydrochloride is CCN1CC[C@@H]2c3ccc(C)cc3[C@@H](c3ccc(C)cc3)[C@@H]2C1.Cl.
What is the InChIKey of (4aS,9R,9aR)-2-ethyl-7-methyl-9-(4-methylphenyl)-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridine;hydrochloride?
The InChIKey is KSWZYZWACMWTEV-NCBCLDNOSA-N. The full InChI is InChI=1S/C22H27N.ClH/c1-4-23-12-11-19-18-10-7-16(3)13-20(18)22(21(19)14-23)17-8-5-15(2)6-9-17;/h5-10,13,19,21-22H,4,11-12,14H2,1-3H3;1H/t19-,21-,22-;/m1./s1.
What are the key properties of (4aS,9R,9aR)-2-ethyl-7-methyl-9-(4-methylphenyl)-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridine;hydrochloride?
(4aS,9R,9aR)-2-ethyl-7-methyl-9-(4-methylphenyl)-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridine;hydrochloride has a molecular weight of 341.93 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9R,9aR)-2-ethyl-7-methyl-9-(4-methylphenyl)-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridine;hydrochloride is sourced from PubChem (CID 45262906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).