[(4aS,8aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-pentyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol

C19H33N3OS — CID 56896404

IUPAC[(4aS,8aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-pentyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol
SMILESCCCCCN1CC[C@H]2N(Cc3csc(C)n3)CCC[C@]2(CO)C1
InChIInChI=1S/C19H33N3OS/c1-3-4-5-9-21-11-7-18-19(14-21,15-23)8-6-10-22(18)12-17-13-24-16(2)20-17/h13,18,23H,3-12,14-15H2,1-2H3/t18-,19-/m1/s1
InChIKeyBXTSNGCQBZARPC-RTBURBONSA-N
MW351.56 g/mol
LogP3.29
Rot. Bonds7

About [(4aS,8aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-pentyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol

[(4aS,8aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-pentyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol (PubChem CID 56896404) has the molecular formula C19H33N3OS and a molecular weight of 351.56 g/mol. Its IUPAC name is [(4aS,8aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-pentyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol.

Molecular Properties

Compound Name[(4aS,8aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-pentyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol
PubChem CID56896404
Molecular FormulaC19H33N3OS
Molecular Weight351.56 g/mol
Exact Mass351.23
IUPAC Name[(4aS,8aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-pentyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol
SMILESCCCCCN1CC[C@H]2N(Cc3csc(C)n3)CCC[C@]2(CO)C1
InChIInChI=1S/C19H33N3OS/c1-3-4-5-9-21-11-7-18-19(14-21,15-23)8-6-10-22(18)12-17-13-24-16(2)20-17/h13,18,23H,3-12,14-15H2,1-2H3/t18-,19-/m1/s1
InChIKeyBXTSNGCQBZARPC-RTBURBONSA-N
XLogP3.29
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.56
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4aS,8aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-pentyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-pentyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol?
The IUPAC name of [(4aS,8aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-pentyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol (CID 56896404) is [(4aS,8aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-pentyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol.
What is the SMILES notation for [(4aS,8aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-pentyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol?
The canonical SMILES for [(4aS,8aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-pentyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol is CCCCCN1CC[C@H]2N(Cc3csc(C)n3)CCC[C@]2(CO)C1.
What is the InChIKey of [(4aS,8aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-pentyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol?
The InChIKey is BXTSNGCQBZARPC-RTBURBONSA-N. The full InChI is InChI=1S/C19H33N3OS/c1-3-4-5-9-21-11-7-18-19(14-21,15-23)8-6-10-22(18)12-17-13-24-16(2)20-17/h13,18,23H,3-12,14-15H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of [(4aS,8aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-pentyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol?
[(4aS,8aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-pentyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol has a molecular weight of 351.56 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-pentyl-3,4,5,7,8,8a-hexahydro-2H-1,6-naphthyridin-4a-yl]methanol is sourced from PubChem (CID 56896404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).