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

C31H42N2O3 — CID 21321142

IUPAC2-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-phenylacetamide
SMILESCCCCCC(C)C(C)c1cc(O)c2c(c1)OC(C)(C)C1=C2CN(CC(=O)Nc2ccccc2)CC1
InChIInChI=1S/C31H42N2O3/c1-6-7-9-12-21(2)22(3)23-17-27(34)30-25-19-33(20-29(35)32-24-13-10-8-11-14-24)16-15-26(25)31(4,5)36-28(30)18-23/h8,10-11,13-14,17-18,21-22,34H,6-7,9,12,15-16,19-20H2,1-5H3,(H,32,35)
InChIKeyPNMQIZPYVCFGFE-UHFFFAOYSA-N
MW490.69 g/mol
LogP6.98
Rot. Bonds9

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

2-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-phenylacetamide (PubChem CID 21321142) has the molecular formula C31H42N2O3 and a molecular weight of 490.69 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-phenylacetamide.

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-phenylacetamide
PubChem CID21321142
Molecular FormulaC31H42N2O3
Molecular Weight490.69 g/mol
Exact Mass490.32
IUPAC Name2-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-phenylacetamide
SMILESCCCCCC(C)C(C)c1cc(O)c2c(c1)OC(C)(C)C1=C2CN(CC(=O)Nc2ccccc2)CC1
InChIInChI=1S/C31H42N2O3/c1-6-7-9-12-21(2)22(3)23-17-27(34)30-25-19-33(20-29(35)32-24-13-10-8-11-14-24)16-15-26(25)31(4,5)36-28(30)18-23/h8,10-11,13-14,17-18,21-22,34H,6-7,9,12,15-16,19-20H2,1-5H3,(H,32,35)
InChIKeyPNMQIZPYVCFGFE-UHFFFAOYSA-N
XLogP6.98
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 56.98
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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Related Compounds

5,5-dimethyl-8-nonan-2-yl-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-ol
CID 22973435
8-heptan-2-yl-N',10-dihydroxy-5,5-dimethyl-3,4-dihydro-1H-chromeno[4,3-c]pyridine-2-carboximidamide
CID 54128241
4-[2-[6,6,9-trimethyl-3-(3-methyloctan-2-yl)-7,8,9,10-tetrahydrobenzo[c]chromen-1-yl]azepan-1-yl]butanoic acid
CID 21124209
4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-7-heptan-2-yl-2,2-dimethylchromen-5-ol
CID 44522573
7-heptan-2-yl-4,4-dimethyl-1,2-dihydrothieno[2,3-c]chromen-9-ol
CID 21433925
N-[[2,6-dihydroxy-4-(3-methyloctan-2-yl)phenyl]-phenylmethyl]acetamide
CID 54156421
3-[5-(2-fluorophenyl)pentan-2-yl]-6,6,9-trimethyl-7,8,9,10-tetrahydrobenzo[c]chromen-1-ol
CID 21409754
4-amino-N-phenyldodecanamide
CID 154099763
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylacetamide
CID 4899379
2-[4-(4-methylpentanoyl)piperazin-1-yl]-N-phenylacetamide
CID 37280943
2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylacetamide
CID 60585254
N-[(6aR,10aR)-1-hydroxy-6,6-dimethyl-3-(3-methyloctan-2-yl)-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-9-yl]acetamide
CID 57244821

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-phenylacetamide?
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-phenylacetamide (CID 21321142) is 2-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-phenylacetamide.
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-phenylacetamide?
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-phenylacetamide is CCCCCC(C)C(C)c1cc(O)c2c(c1)OC(C)(C)C1=C2CN(CC(=O)Nc2ccccc2)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-phenylacetamide?
The InChIKey is PNMQIZPYVCFGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O3/c1-6-7-9-12-21(2)22(3)23-17-27(34)30-25-19-33(20-29(35)32-24-13-10-8-11-14-24)16-15-26(25)31(4,5)36-28(30)18-23/h8,10-11,13-14,17-18,21-22,34H,6-7,9,12,15-16,19-20H2,1-5H3,(H,32,35).
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-phenylacetamide?
2-[10-hydroxy-5,5-dimethyl-8-(3-methyloctan-2-yl)-3,4-dihydro-1H-chromeno[4,3-c]pyridin-2-yl]-N-phenylacetamide has a molecular weight of 490.69 g/mol, XLogP of 6.98, 9 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-phenylacetamide is sourced from PubChem (CID 21321142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).