4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-7-heptan-2-yl-2,2-dimethylchromen-5-ol

C30H39NO2 — CID 44522573

IUPAC4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-7-heptan-2-yl-2,2-dimethylchromen-5-ol
SMILESCCCCCC(C)c1cc(O)c2c(c1)OC(C)(C)C=C2C1=CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H39NO2/c1-5-6-8-11-22(2)25-18-27(32)29-26(20-30(3,4)33-28(29)19-25)24-14-16-31(17-15-24)21-23-12-9-7-10-13-23/h7,9-10,12-14,18-20,22,32H,5-6,8,11,15-17,21H2,1-4H3
InChIKeyRVTTYHSALMSRNP-UHFFFAOYSA-N
MW445.65 g/mol
LogP7.46
Rot. Bonds8

About 4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-7-heptan-2-yl-2,2-dimethylchromen-5-ol

4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-7-heptan-2-yl-2,2-dimethylchromen-5-ol (PubChem CID 44522573) has the molecular formula C30H39NO2 and a molecular weight of 445.65 g/mol. Its IUPAC name is 4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-7-heptan-2-yl-2,2-dimethylchromen-5-ol.

Molecular Properties

Compound Name4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-7-heptan-2-yl-2,2-dimethylchromen-5-ol
PubChem CID44522573
Molecular FormulaC30H39NO2
Molecular Weight445.65 g/mol
Exact Mass445.30
IUPAC Name4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-7-heptan-2-yl-2,2-dimethylchromen-5-ol
SMILESCCCCCC(C)c1cc(O)c2c(c1)OC(C)(C)C=C2C1=CCN(Cc2ccccc2)CC1
InChIInChI=1S/C30H39NO2/c1-5-6-8-11-22(2)25-18-27(32)29-26(20-30(3,4)33-28(29)19-25)24-14-16-31(17-15-24)21-23-12-9-7-10-13-23/h7,9-10,12-14,18-20,22,32H,5-6,8,11,15-17,21H2,1-4H3
InChIKeyRVTTYHSALMSRNP-UHFFFAOYSA-N
XLogP7.46
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.65
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-7-heptan-2-yl-2,2-dimethylchromen-5-ol?
The IUPAC name of 4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-7-heptan-2-yl-2,2-dimethylchromen-5-ol (CID 44522573) is 4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-7-heptan-2-yl-2,2-dimethylchromen-5-ol.
What is the SMILES notation for 4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-7-heptan-2-yl-2,2-dimethylchromen-5-ol?
The canonical SMILES for 4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-7-heptan-2-yl-2,2-dimethylchromen-5-ol is CCCCCC(C)c1cc(O)c2c(c1)OC(C)(C)C=C2C1=CCN(Cc2ccccc2)CC1.
What is the InChIKey of 4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-7-heptan-2-yl-2,2-dimethylchromen-5-ol?
The InChIKey is RVTTYHSALMSRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39NO2/c1-5-6-8-11-22(2)25-18-27(32)29-26(20-30(3,4)33-28(29)19-25)24-14-16-31(17-15-24)21-23-12-9-7-10-13-23/h7,9-10,12-14,18-20,22,32H,5-6,8,11,15-17,21H2,1-4H3.
What are the key properties of 4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-7-heptan-2-yl-2,2-dimethylchromen-5-ol?
4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-7-heptan-2-yl-2,2-dimethylchromen-5-ol has a molecular weight of 445.65 g/mol, XLogP of 7.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-7-heptan-2-yl-2,2-dimethylchromen-5-ol is sourced from PubChem (CID 44522573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).