1-[4-[6-(2,6-dimethyl-4-pyridinyl)naphthalene-2-carbonyl]-1,4-diazepan-1-yl]-2-methoxyethanone

C26H29N3O3 — CID 172657097

IUPAC1-[4-[6-(2,6-dimethyl-4-pyridinyl)naphthalene-2-carbonyl]-1,4-diazepan-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCN(C(=O)c2ccc3cc(-c4cc(C)nc(C)c4)ccc3c2)CC1
InChIInChI=1S/C26H29N3O3/c1-18-13-24(14-19(2)27-18)22-6-5-21-16-23(8-7-20(21)15-22)26(31)29-10-4-9-28(11-12-29)25(30)17-32-3/h5-8,13-16H,4,9-12,17H2,1-3H3
InChIKeyQEBUOFNSSKEKPO-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.84
Rot. Bonds4

About 1-[4-[6-(2,6-dimethyl-4-pyridinyl)naphthalene-2-carbonyl]-1,4-diazepan-1-yl]-2-methoxyethanone

1-[4-[6-(2,6-dimethyl-4-pyridinyl)naphthalene-2-carbonyl]-1,4-diazepan-1-yl]-2-methoxyethanone (PubChem CID 172657097) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 1-[4-[6-(2,6-dimethyl-4-pyridinyl)naphthalene-2-carbonyl]-1,4-diazepan-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[6-(2,6-dimethyl-4-pyridinyl)naphthalene-2-carbonyl]-1,4-diazepan-1-yl]-2-methoxyethanone
PubChem CID172657097
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Name1-[4-[6-(2,6-dimethyl-4-pyridinyl)naphthalene-2-carbonyl]-1,4-diazepan-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCN(C(=O)c2ccc3cc(-c4cc(C)nc(C)c4)ccc3c2)CC1
InChIInChI=1S/C26H29N3O3/c1-18-13-24(14-19(2)27-18)22-6-5-21-16-23(8-7-20(21)15-22)26(31)29-10-4-9-28(11-12-29)25(30)17-32-3/h5-8,13-16H,4,9-12,17H2,1-3H3
InChIKeyQEBUOFNSSKEKPO-UHFFFAOYSA-N
XLogP3.84
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[6-(2,6-dimethyl-4-pyridinyl)naphthalene-2-carbonyl]-1,4-diazepan-1-yl]-2-methoxyethanone with MolForge

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Related Compounds

2-methoxy-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108547620
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 108537013
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108544814
1-[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 108547998
ethyl [4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108543613
2-tert-butyl-5-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 108545912
1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546080
2-(2,4-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108543835
1-[4-(3-bromo-4-chlorobenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 103841681
1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 60776283
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108543854
4-[4-(2-methoxyacetyl)piperazine-1-carbonyl]-1H-pyridin-2-one
CID 103762912

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(2,6-dimethyl-4-pyridinyl)naphthalene-2-carbonyl]-1,4-diazepan-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[6-(2,6-dimethyl-4-pyridinyl)naphthalene-2-carbonyl]-1,4-diazepan-1-yl]-2-methoxyethanone (CID 172657097) is 1-[4-[6-(2,6-dimethyl-4-pyridinyl)naphthalene-2-carbonyl]-1,4-diazepan-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[6-(2,6-dimethyl-4-pyridinyl)naphthalene-2-carbonyl]-1,4-diazepan-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[6-(2,6-dimethyl-4-pyridinyl)naphthalene-2-carbonyl]-1,4-diazepan-1-yl]-2-methoxyethanone is COCC(=O)N1CCCN(C(=O)c2ccc3cc(-c4cc(C)nc(C)c4)ccc3c2)CC1.
What is the InChIKey of 1-[4-[6-(2,6-dimethyl-4-pyridinyl)naphthalene-2-carbonyl]-1,4-diazepan-1-yl]-2-methoxyethanone?
The InChIKey is QEBUOFNSSKEKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-18-13-24(14-19(2)27-18)22-6-5-21-16-23(8-7-20(21)15-22)26(31)29-10-4-9-28(11-12-29)25(30)17-32-3/h5-8,13-16H,4,9-12,17H2,1-3H3.
What are the key properties of 1-[4-[6-(2,6-dimethyl-4-pyridinyl)naphthalene-2-carbonyl]-1,4-diazepan-1-yl]-2-methoxyethanone?
1-[4-[6-(2,6-dimethyl-4-pyridinyl)naphthalene-2-carbonyl]-1,4-diazepan-1-yl]-2-methoxyethanone has a molecular weight of 431.54 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(2,6-dimethyl-4-pyridinyl)naphthalene-2-carbonyl]-1,4-diazepan-1-yl]-2-methoxyethanone is sourced from PubChem (CID 172657097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).