2-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-methylacetamide

C26H40N2O3 — CID 21321139

IUPAC2-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-methylacetamide
SMILESCCCCCC(C)C(C)c1cc(O)c2c(c1)OC(C)(C)C1=C2CN(CC(=O)NC)CC1
InChIInChI=1S/C26H40N2O3/c1-7-8-9-10-17(2)18(3)19-13-22(29)25-20-15-28(16-24(30)27-6)12-11-21(20)26(4,5)31-23(25)14-19/h13-14,17-18,29H,7-12,15-16H2,1-6H3,(H,27,30)
InChIKeyLQLJVDXDUMLJJC-UHFFFAOYSA-N
MW428.62 g/mol
LogP5.09
Rot. Bonds8

About 2-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-methylacetamide

2-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-methylacetamide (PubChem CID 21321139) has the molecular formula C26H40N2O3 and a molecular weight of 428.62 g/mol. Its IUPAC name is 2-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-methylacetamide
PubChem CID21321139
Molecular FormulaC26H40N2O3
Molecular Weight428.62 g/mol
Exact Mass428.30
IUPAC Name2-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-methylacetamide
SMILESCCCCCC(C)C(C)c1cc(O)c2c(c1)OC(C)(C)C1=C2CN(CC(=O)NC)CC1
InChIInChI=1S/C26H40N2O3/c1-7-8-9-10-17(2)18(3)19-13-22(29)25-20-15-28(16-24(30)27-6)12-11-21(20)26(4,5)31-23(25)14-19/h13-14,17-18,29H,7-12,15-16H2,1-6H3,(H,27,30)
InChIKeyLQLJVDXDUMLJJC-UHFFFAOYSA-N
XLogP5.09
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-methylacetamide?
The IUPAC name of 2-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-methylacetamide (CID 21321139) is 2-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-methylacetamide.
What is the SMILES notation for 2-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-methylacetamide?
The canonical SMILES for 2-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-methylacetamide is CCCCCC(C)C(C)c1cc(O)c2c(c1)OC(C)(C)C1=C2CN(CC(=O)NC)CC1.
What is the InChIKey of 2-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-methylacetamide?
The InChIKey is LQLJVDXDUMLJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O3/c1-7-8-9-10-17(2)18(3)19-13-22(29)25-20-15-28(16-24(30)27-6)12-11-21(20)26(4,5)31-23(25)14-19/h13-14,17-18,29H,7-12,15-16H2,1-6H3,(H,27,30).
What are the key properties of 2-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-methylacetamide?
2-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-methylacetamide has a molecular weight of 428.62 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-methylacetamide is sourced from PubChem (CID 21321139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).