7-(2,6-dimethoxyphenyl)-1-[(3-pyridin-4-ylphenyl)methyl]azepane-2-carbaldehyde

C27H30N2O3 — CID 174685489

IUPAC7-(2,6-dimethoxyphenyl)-1-[(3-pyridin-4-ylphenyl)methyl]azepane-2-carbaldehyde
SMILESCOc1cccc(OC)c1C1CCCCC(C=O)N1Cc1cccc(-c2ccncc2)c1
InChIInChI=1S/C27H30N2O3/c1-31-25-11-6-12-26(32-2)27(25)24-10-4-3-9-23(19-30)29(24)18-20-7-5-8-22(17-20)21-13-15-28-16-14-21/h5-8,11-17,19,23-24H,3-4,9-10,18H2,1-2H3
InChIKeyWMYIPEJVWMYHFJ-UHFFFAOYSA-N
MW430.55 g/mol
LogP5.45
Rot. Bonds7

About 7-(2,6-dimethoxyphenyl)-1-[(3-pyridin-4-ylphenyl)methyl]azepane-2-carbaldehyde

7-(2,6-dimethoxyphenyl)-1-[(3-pyridin-4-ylphenyl)methyl]azepane-2-carbaldehyde (PubChem CID 174685489) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 7-(2,6-dimethoxyphenyl)-1-[(3-pyridin-4-ylphenyl)methyl]azepane-2-carbaldehyde.

Molecular Properties

Compound Name7-(2,6-dimethoxyphenyl)-1-[(3-pyridin-4-ylphenyl)methyl]azepane-2-carbaldehyde
PubChem CID174685489
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name7-(2,6-dimethoxyphenyl)-1-[(3-pyridin-4-ylphenyl)methyl]azepane-2-carbaldehyde
SMILESCOc1cccc(OC)c1C1CCCCC(C=O)N1Cc1cccc(-c2ccncc2)c1
InChIInChI=1S/C27H30N2O3/c1-31-25-11-6-12-26(32-2)27(25)24-10-4-3-9-23(19-30)29(24)18-20-7-5-8-22(17-20)21-13-15-28-16-14-21/h5-8,11-17,19,23-24H,3-4,9-10,18H2,1-2H3
InChIKeyWMYIPEJVWMYHFJ-UHFFFAOYSA-N
XLogP5.45
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-(2,6-dimethoxyphenyl)-1-[[3-(triazol-2-yl)phenyl]methyl]azepane-2-carbaldehyde
CID 174685486
6-(2,6-dimethoxyphenyl)-1-[(3-pyrazol-1-ylphenyl)methyl]piperidine-2-carbaldehyde
CID 174685596
7-(2,6-dimethoxyphenyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]azepane-2-carbaldehyde
CID 174685602
7-(2,6-dimethoxyphenyl)-1-[(9-methylcarbazol-3-yl)methyl]azepane-2-carbaldehyde
CID 174685587
6-(2,6-dimethoxyphenyl)-1-[(4-fluoro-3-pyridin-2-ylphenyl)methyl]piperidine-2-carbaldehyde
CID 174697802
(6R)-6-(2,6-dimethoxyphenyl)-1-(quinolin-2-ylmethyl)piperidine-2-carbaldehyde
CID 174697806
1-[(2-chloro-5-pyridin-2-ylphenyl)methyl]-6-(2,6-dimethoxyphenyl)piperidine-2-carbaldehyde
CID 174697712
6-(2,6-dimethoxyphenyl)-1-[(1-methylindol-2-yl)methyl]piperidine-2-carbaldehyde
CID 174685483
1-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-6-(2,6-dimethoxyphenyl)piperidine-2-carbaldehyde
CID 174697688
6-[4-(aminomethyl)-2,6-dimethoxyphenyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-2-carbaldehyde
CID 174685519
6-(2,6-dimethoxyphenyl)-1-[(4-phenyl-2-pyridinyl)methyl]piperidin-2-one
CID 69085337
4-[1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]pyridine
CID 122138322

Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dimethoxyphenyl)-1-[(3-pyridin-4-ylphenyl)methyl]azepane-2-carbaldehyde?
The IUPAC name of 7-(2,6-dimethoxyphenyl)-1-[(3-pyridin-4-ylphenyl)methyl]azepane-2-carbaldehyde (CID 174685489) is 7-(2,6-dimethoxyphenyl)-1-[(3-pyridin-4-ylphenyl)methyl]azepane-2-carbaldehyde.
What is the SMILES notation for 7-(2,6-dimethoxyphenyl)-1-[(3-pyridin-4-ylphenyl)methyl]azepane-2-carbaldehyde?
The canonical SMILES for 7-(2,6-dimethoxyphenyl)-1-[(3-pyridin-4-ylphenyl)methyl]azepane-2-carbaldehyde is COc1cccc(OC)c1C1CCCCC(C=O)N1Cc1cccc(-c2ccncc2)c1.
What is the InChIKey of 7-(2,6-dimethoxyphenyl)-1-[(3-pyridin-4-ylphenyl)methyl]azepane-2-carbaldehyde?
The InChIKey is WMYIPEJVWMYHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-31-25-11-6-12-26(32-2)27(25)24-10-4-3-9-23(19-30)29(24)18-20-7-5-8-22(17-20)21-13-15-28-16-14-21/h5-8,11-17,19,23-24H,3-4,9-10,18H2,1-2H3.
What are the key properties of 7-(2,6-dimethoxyphenyl)-1-[(3-pyridin-4-ylphenyl)methyl]azepane-2-carbaldehyde?
7-(2,6-dimethoxyphenyl)-1-[(3-pyridin-4-ylphenyl)methyl]azepane-2-carbaldehyde has a molecular weight of 430.55 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-dimethoxyphenyl)-1-[(3-pyridin-4-ylphenyl)methyl]azepane-2-carbaldehyde is sourced from PubChem (CID 174685489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).