2-[(3-acetyl-1-benzyl-4H-pyridin-4-yl)methyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one

C27H29NO4 — CID 118557791

IUPAC2-[(3-acetyl-1-benzyl-4H-pyridin-4-yl)methyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CC1C=CN(Cc3ccccc3)C=C1C(C)=O)CC2
InChIInChI=1S/C27H29NO4/c1-18(29)24-17-28(16-19-7-5-4-6-8-19)12-11-21(24)13-22-10-9-20-14-25(31-2)26(32-3)15-23(20)27(22)30/h4-8,11-12,14-15,17,21-22H,9-10,13,16H2,1-3H3
InChIKeyHMFPNGCVUHYYTQ-UHFFFAOYSA-N
MW431.53 g/mol
LogP4.96
Rot. Bonds7

About 2-[(3-acetyl-1-benzyl-4H-pyridin-4-yl)methyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one

2-[(3-acetyl-1-benzyl-4H-pyridin-4-yl)methyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 118557791) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is 2-[(3-acetyl-1-benzyl-4H-pyridin-4-yl)methyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name2-[(3-acetyl-1-benzyl-4H-pyridin-4-yl)methyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one
PubChem CID118557791
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Name2-[(3-acetyl-1-benzyl-4H-pyridin-4-yl)methyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CC1C=CN(Cc3ccccc3)C=C1C(C)=O)CC2
InChIInChI=1S/C27H29NO4/c1-18(29)24-17-28(16-19-7-5-4-6-8-19)12-11-21(24)13-22-10-9-20-14-25(31-2)26(32-3)15-23(20)27(22)30/h4-8,11-12,14-15,17,21-22H,9-10,13,16H2,1-3H3
InChIKeyHMFPNGCVUHYYTQ-UHFFFAOYSA-N
XLogP4.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(3-acetyl-1-benzyl-4H-pyridin-4-yl)methyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetyl-1-benzyl-4H-pyridin-4-yl)methyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 2-[(3-acetyl-1-benzyl-4H-pyridin-4-yl)methyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one (CID 118557791) is 2-[(3-acetyl-1-benzyl-4H-pyridin-4-yl)methyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 2-[(3-acetyl-1-benzyl-4H-pyridin-4-yl)methyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 2-[(3-acetyl-1-benzyl-4H-pyridin-4-yl)methyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one is COc1cc2c(cc1OC)C(=O)C(CC1C=CN(Cc3ccccc3)C=C1C(C)=O)CC2.
What is the InChIKey of 2-[(3-acetyl-1-benzyl-4H-pyridin-4-yl)methyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is HMFPNGCVUHYYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4/c1-18(29)24-17-28(16-19-7-5-4-6-8-19)12-11-21(24)13-22-10-9-20-14-25(31-2)26(32-3)15-23(20)27(22)30/h4-8,11-12,14-15,17,21-22H,9-10,13,16H2,1-3H3.
What are the key properties of 2-[(3-acetyl-1-benzyl-4H-pyridin-4-yl)methyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one?
2-[(3-acetyl-1-benzyl-4H-pyridin-4-yl)methyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 431.53 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetyl-1-benzyl-4H-pyridin-4-yl)methyl]-6,7-dimethoxy-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 118557791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).