(1R,9aR)-1-[[[(1S)-1-(3-methyl-2-pyridinyl)ethyl]amino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol

C18H29N3O — CID 46988482

IUPAC(1R,9aR)-1-[[[(1S)-1-(3-methyl-2-pyridinyl)ethyl]amino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol
SMILESCc1cccnc1[C@H](C)NC[C@]1(O)CCCN2CCCC[C@@H]21
InChIInChI=1S/C18H29N3O/c1-14-7-5-10-19-17(14)15(2)20-13-18(22)9-6-12-21-11-4-3-8-16(18)21/h5,7,10,15-16,20,22H,3-4,6,8-9,11-13H2,1-2H3/t15-,16+,18+/m0/s1
InChIKeyLHQCOTSLEKIIGJ-LZLYRXPVSA-N
MW303.45 g/mol
LogP2.42
Rot. Bonds4

About (1R,9aR)-1-[[[(1S)-1-(3-methyl-2-pyridinyl)ethyl]amino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol

(1R,9aR)-1-[[[(1S)-1-(3-methyl-2-pyridinyl)ethyl]amino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol (PubChem CID 46988482) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is (1R,9aR)-1-[[[(1S)-1-(3-methyl-2-pyridinyl)ethyl]amino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol.

Molecular Properties

Compound Name(1R,9aR)-1-[[[(1S)-1-(3-methyl-2-pyridinyl)ethyl]amino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol
PubChem CID46988482
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name(1R,9aR)-1-[[[(1S)-1-(3-methyl-2-pyridinyl)ethyl]amino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol
SMILESCc1cccnc1[C@H](C)NC[C@]1(O)CCCN2CCCC[C@@H]21
InChIInChI=1S/C18H29N3O/c1-14-7-5-10-19-17(14)15(2)20-13-18(22)9-6-12-21-11-4-3-8-16(18)21/h5,7,10,15-16,20,22H,3-4,6,8-9,11-13H2,1-2H3/t15-,16+,18+/m0/s1
InChIKeyLHQCOTSLEKIIGJ-LZLYRXPVSA-N
XLogP2.42
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,9aR)-1-[[[(1S)-1-(3-methyl-2-pyridinyl)ethyl]amino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol?
The IUPAC name of (1R,9aR)-1-[[[(1S)-1-(3-methyl-2-pyridinyl)ethyl]amino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol (CID 46988482) is (1R,9aR)-1-[[[(1S)-1-(3-methyl-2-pyridinyl)ethyl]amino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol.
What is the SMILES notation for (1R,9aR)-1-[[[(1S)-1-(3-methyl-2-pyridinyl)ethyl]amino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol?
The canonical SMILES for (1R,9aR)-1-[[[(1S)-1-(3-methyl-2-pyridinyl)ethyl]amino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol is Cc1cccnc1[C@H](C)NC[C@]1(O)CCCN2CCCC[C@@H]21.
What is the InChIKey of (1R,9aR)-1-[[[(1S)-1-(3-methyl-2-pyridinyl)ethyl]amino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol?
The InChIKey is LHQCOTSLEKIIGJ-LZLYRXPVSA-N. The full InChI is InChI=1S/C18H29N3O/c1-14-7-5-10-19-17(14)15(2)20-13-18(22)9-6-12-21-11-4-3-8-16(18)21/h5,7,10,15-16,20,22H,3-4,6,8-9,11-13H2,1-2H3/t15-,16+,18+/m0/s1.
What are the key properties of (1R,9aR)-1-[[[(1S)-1-(3-methyl-2-pyridinyl)ethyl]amino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol?
(1R,9aR)-1-[[[(1S)-1-(3-methyl-2-pyridinyl)ethyl]amino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol has a molecular weight of 303.45 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9aR)-1-[[[(1S)-1-(3-methyl-2-pyridinyl)ethyl]amino]methyl]-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ol is sourced from PubChem (CID 46988482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).