(10aR)-2-(3,4-dihydropyridin-2-yl)-3-methyl-4-propyl-2,3,6a,7,8,10a-hexahydrobenzo[h]quinoline

C22H28N2 — CID 174354354

IUPAC(10aR)-2-(3,4-dihydropyridin-2-yl)-3-methyl-4-propyl-2,3,6a,7,8,10a-hexahydrobenzo[h]quinoline
SMILESCCCC1=C2C=CC3CCC=C[C@H]3C2=NC(C2=NC=CCC2)C1C
InChIInChI=1S/C22H28N2/c1-3-8-17-15(2)21(20-11-6-7-14-23-20)24-22-18-10-5-4-9-16(18)12-13-19(17)22/h5,7,10,12-16,18,21H,3-4,6,8-9,11H2,1-2H3/t15?,16?,18-,21?/m1/s1
InChIKeyMMIIKHXUFLNCFS-QVFSOSOOSA-N
MW320.48 g/mol
LogP5.44
Rot. Bonds3

About (10aR)-2-(3,4-dihydropyridin-2-yl)-3-methyl-4-propyl-2,3,6a,7,8,10a-hexahydrobenzo[h]quinoline

(10aR)-2-(3,4-dihydropyridin-2-yl)-3-methyl-4-propyl-2,3,6a,7,8,10a-hexahydrobenzo[h]quinoline (PubChem CID 174354354) has the molecular formula C22H28N2 and a molecular weight of 320.48 g/mol. Its IUPAC name is (10aR)-2-(3,4-dihydropyridin-2-yl)-3-methyl-4-propyl-2,3,6a,7,8,10a-hexahydrobenzo[h]quinoline.

Molecular Properties

Compound Name(10aR)-2-(3,4-dihydropyridin-2-yl)-3-methyl-4-propyl-2,3,6a,7,8,10a-hexahydrobenzo[h]quinoline
PubChem CID174354354
Molecular FormulaC22H28N2
Molecular Weight320.48 g/mol
Exact Mass320.23
IUPAC Name(10aR)-2-(3,4-dihydropyridin-2-yl)-3-methyl-4-propyl-2,3,6a,7,8,10a-hexahydrobenzo[h]quinoline
SMILESCCCC1=C2C=CC3CCC=C[C@H]3C2=NC(C2=NC=CCC2)C1C
InChIInChI=1S/C22H28N2/c1-3-8-17-15(2)21(20-11-6-7-14-23-20)24-22-18-10-5-4-9-16(18)12-13-19(17)22/h5,7,10,12-16,18,21H,3-4,6,8-9,11H2,1-2H3/t15?,16?,18-,21?/m1/s1
InChIKeyMMIIKHXUFLNCFS-QVFSOSOOSA-N
XLogP5.44
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.48
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10aR)-2-(3,4-dihydropyridin-2-yl)-3-methyl-4-propyl-2,3,6a,7,8,10a-hexahydrobenzo[h]quinoline?
The IUPAC name of (10aR)-2-(3,4-dihydropyridin-2-yl)-3-methyl-4-propyl-2,3,6a,7,8,10a-hexahydrobenzo[h]quinoline (CID 174354354) is (10aR)-2-(3,4-dihydropyridin-2-yl)-3-methyl-4-propyl-2,3,6a,7,8,10a-hexahydrobenzo[h]quinoline.
What is the SMILES notation for (10aR)-2-(3,4-dihydropyridin-2-yl)-3-methyl-4-propyl-2,3,6a,7,8,10a-hexahydrobenzo[h]quinoline?
The canonical SMILES for (10aR)-2-(3,4-dihydropyridin-2-yl)-3-methyl-4-propyl-2,3,6a,7,8,10a-hexahydrobenzo[h]quinoline is CCCC1=C2C=CC3CCC=C[C@H]3C2=NC(C2=NC=CCC2)C1C.
What is the InChIKey of (10aR)-2-(3,4-dihydropyridin-2-yl)-3-methyl-4-propyl-2,3,6a,7,8,10a-hexahydrobenzo[h]quinoline?
The InChIKey is MMIIKHXUFLNCFS-QVFSOSOOSA-N. The full InChI is InChI=1S/C22H28N2/c1-3-8-17-15(2)21(20-11-6-7-14-23-20)24-22-18-10-5-4-9-16(18)12-13-19(17)22/h5,7,10,12-16,18,21H,3-4,6,8-9,11H2,1-2H3/t15?,16?,18-,21?/m1/s1.
What are the key properties of (10aR)-2-(3,4-dihydropyridin-2-yl)-3-methyl-4-propyl-2,3,6a,7,8,10a-hexahydrobenzo[h]quinoline?
(10aR)-2-(3,4-dihydropyridin-2-yl)-3-methyl-4-propyl-2,3,6a,7,8,10a-hexahydrobenzo[h]quinoline has a molecular weight of 320.48 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10aR)-2-(3,4-dihydropyridin-2-yl)-3-methyl-4-propyl-2,3,6a,7,8,10a-hexahydrobenzo[h]quinoline is sourced from PubChem (CID 174354354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).