7-[(3S)-1,3-dimethyl-3,4-dihydro-2H-pyridin-6-yl]-2-heptan-4-yl-4a-methyl-8aH-quinoline

C24H36N2 — CID 178053041

IUPAC7-[(3S)-1,3-dimethyl-3,4-dihydro-2H-pyridin-6-yl]-2-heptan-4-yl-4a-methyl-8aH-quinoline
SMILESCCCC(CCC)C1=NC2C=C(C3=CC[C@H](C)CN3C)C=CC2(C)C=C1
InChIInChI=1S/C24H36N2/c1-6-8-19(9-7-2)21-13-15-24(4)14-12-20(16-23(24)25-21)22-11-10-18(3)17-26(22)5/h11-16,18-19,23H,6-10,17H2,1-5H3/t18-,23?,24?/m0/s1
InChIKeyKBIDSRPSTMCLMY-BIOCXDLKSA-N
MW352.57 g/mol
LogP5.94
Rot. Bonds6

About 7-[(3S)-1,3-dimethyl-3,4-dihydro-2H-pyridin-6-yl]-2-heptan-4-yl-4a-methyl-8aH-quinoline

7-[(3S)-1,3-dimethyl-3,4-dihydro-2H-pyridin-6-yl]-2-heptan-4-yl-4a-methyl-8aH-quinoline (PubChem CID 178053041) has the molecular formula C24H36N2 and a molecular weight of 352.57 g/mol. Its IUPAC name is 7-[(3S)-1,3-dimethyl-3,4-dihydro-2H-pyridin-6-yl]-2-heptan-4-yl-4a-methyl-8aH-quinoline.

Molecular Properties

Compound Name7-[(3S)-1,3-dimethyl-3,4-dihydro-2H-pyridin-6-yl]-2-heptan-4-yl-4a-methyl-8aH-quinoline
PubChem CID178053041
Molecular FormulaC24H36N2
Molecular Weight352.57 g/mol
Exact Mass352.29
IUPAC Name7-[(3S)-1,3-dimethyl-3,4-dihydro-2H-pyridin-6-yl]-2-heptan-4-yl-4a-methyl-8aH-quinoline
SMILESCCCC(CCC)C1=NC2C=C(C3=CC[C@H](C)CN3C)C=CC2(C)C=C1
InChIInChI=1S/C24H36N2/c1-6-8-19(9-7-2)21-13-15-24(4)14-12-20(16-23(24)25-21)22-11-10-18(3)17-26(22)5/h11-16,18-19,23H,6-10,17H2,1-5H3/t18-,23?,24?/m0/s1
InChIKeyKBIDSRPSTMCLMY-BIOCXDLKSA-N
XLogP5.94
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.57
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-[(3S)-1,3-dimethyl-3,4-dihydro-2H-pyridin-6-yl]-2-heptan-4-yl-4a-methyl-8aH-quinoline?
The IUPAC name of 7-[(3S)-1,3-dimethyl-3,4-dihydro-2H-pyridin-6-yl]-2-heptan-4-yl-4a-methyl-8aH-quinoline (CID 178053041) is 7-[(3S)-1,3-dimethyl-3,4-dihydro-2H-pyridin-6-yl]-2-heptan-4-yl-4a-methyl-8aH-quinoline.
What is the SMILES notation for 7-[(3S)-1,3-dimethyl-3,4-dihydro-2H-pyridin-6-yl]-2-heptan-4-yl-4a-methyl-8aH-quinoline?
The canonical SMILES for 7-[(3S)-1,3-dimethyl-3,4-dihydro-2H-pyridin-6-yl]-2-heptan-4-yl-4a-methyl-8aH-quinoline is CCCC(CCC)C1=NC2C=C(C3=CC[C@H](C)CN3C)C=CC2(C)C=C1.
What is the InChIKey of 7-[(3S)-1,3-dimethyl-3,4-dihydro-2H-pyridin-6-yl]-2-heptan-4-yl-4a-methyl-8aH-quinoline?
The InChIKey is KBIDSRPSTMCLMY-BIOCXDLKSA-N. The full InChI is InChI=1S/C24H36N2/c1-6-8-19(9-7-2)21-13-15-24(4)14-12-20(16-23(24)25-21)22-11-10-18(3)17-26(22)5/h11-16,18-19,23H,6-10,17H2,1-5H3/t18-,23?,24?/m0/s1.
What are the key properties of 7-[(3S)-1,3-dimethyl-3,4-dihydro-2H-pyridin-6-yl]-2-heptan-4-yl-4a-methyl-8aH-quinoline?
7-[(3S)-1,3-dimethyl-3,4-dihydro-2H-pyridin-6-yl]-2-heptan-4-yl-4a-methyl-8aH-quinoline has a molecular weight of 352.57 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3S)-1,3-dimethyl-3,4-dihydro-2H-pyridin-6-yl]-2-heptan-4-yl-4a-methyl-8aH-quinoline is sourced from PubChem (CID 178053041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).