2-[4,6-dimethyl-5-(2-methyl-4-pyridinyl)cyclohepta-1,4,6-trien-1-yl]-N-[6-methyl-4-[3-methyl-5-(2-oxopropyl)azepan-1-yl]cyclohepta-1,3,5-trien-1-yl]acetamide

C35H45N3O2 — CID 91606937

IUPAC2-[4,6-dimethyl-5-(2-methyl-4-pyridinyl)cyclohepta-1,4,6-trien-1-yl]-N-[6-methyl-4-[3-methyl-5-(2-oxopropyl)azepan-1-yl]cyclohepta-1,3,5-trien-1-yl]acetamide
SMILESCC(=O)CC1CCN(C2=CC=C(NC(=O)CC3=CCC(C)=C(c4ccnc(C)c4)C(C)=C3)CC(C)=C2)CC(C)C1
InChIInChI=1S/C35H45N3O2/c1-23-16-32(9-10-33(17-23)38-14-12-30(20-28(6)39)15-24(2)22-38)37-34(40)21-29-8-7-25(3)35(26(4)18-29)31-11-13-36-27(5)19-31/h8-11,13,17-19,24,30H,7,12,14-16,20-22H2,1-6H3,(H,37,40)
InChIKeyRYAFZMLBIUPSBN-UHFFFAOYSA-N
MW539.76 g/mol
LogP7.39
Rot. Bonds7

About 2-[4,6-dimethyl-5-(2-methyl-4-pyridinyl)cyclohepta-1,4,6-trien-1-yl]-N-[6-methyl-4-[3-methyl-5-(2-oxopropyl)azepan-1-yl]cyclohepta-1,3,5-trien-1-yl]acetamide

2-[4,6-dimethyl-5-(2-methyl-4-pyridinyl)cyclohepta-1,4,6-trien-1-yl]-N-[6-methyl-4-[3-methyl-5-(2-oxopropyl)azepan-1-yl]cyclohepta-1,3,5-trien-1-yl]acetamide (PubChem CID 91606937) has the molecular formula C35H45N3O2 and a molecular weight of 539.76 g/mol. Its IUPAC name is 2-[4,6-dimethyl-5-(2-methyl-4-pyridinyl)cyclohepta-1,4,6-trien-1-yl]-N-[6-methyl-4-[3-methyl-5-(2-oxopropyl)azepan-1-yl]cyclohepta-1,3,5-trien-1-yl]acetamide.

Molecular Properties

Compound Name2-[4,6-dimethyl-5-(2-methyl-4-pyridinyl)cyclohepta-1,4,6-trien-1-yl]-N-[6-methyl-4-[3-methyl-5-(2-oxopropyl)azepan-1-yl]cyclohepta-1,3,5-trien-1-yl]acetamide
PubChem CID91606937
Molecular FormulaC35H45N3O2
Molecular Weight539.76 g/mol
Exact Mass539.35
IUPAC Name2-[4,6-dimethyl-5-(2-methyl-4-pyridinyl)cyclohepta-1,4,6-trien-1-yl]-N-[6-methyl-4-[3-methyl-5-(2-oxopropyl)azepan-1-yl]cyclohepta-1,3,5-trien-1-yl]acetamide
SMILESCC(=O)CC1CCN(C2=CC=C(NC(=O)CC3=CCC(C)=C(c4ccnc(C)c4)C(C)=C3)CC(C)=C2)CC(C)C1
InChIInChI=1S/C35H45N3O2/c1-23-16-32(9-10-33(17-23)38-14-12-30(20-28(6)39)15-24(2)22-38)37-34(40)21-29-8-7-25(3)35(26(4)18-29)31-11-13-36-27(5)19-31/h8-11,13,17-19,24,30H,7,12,14-16,20-22H2,1-6H3,(H,37,40)
InChIKeyRYAFZMLBIUPSBN-UHFFFAOYSA-N
XLogP7.39
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.76
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4,6-dimethyl-5-(2-methyl-4-pyridinyl)cyclohepta-1,4,6-trien-1-yl]-N-[6-methyl-4-[3-methyl-5-(2-oxopropyl)azepan-1-yl]cyclohepta-1,3,5-trien-1-yl]acetamide with MolForge

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Launch Full Analysis

Related Compounds

2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-N-[6-[3-methyl-5-(2-oxopropyl)azepan-1-yl]-3-pyridinyl]acetamide
CID 90800421
methyl 4-[6-[[2-[5,7-dimethyl-6-(2-methyl-4-pyridinyl)cycloocta-1,5,7-trien-1-yl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 91578612
N-[5-[(3S,5R)-4-acetyl-3,5-dimethylpiperazin-1-yl]-2-pyridinyl]-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide
CID 58447754
N-[5-[(3R)-4-acetyl-3-methylpiperazin-1-yl]-2-pyridinyl]-2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]acetamide
CID 58447804
[1-(2-methyl-4-pyridinyl)piperidin-4-yl]methylcarbamic acid
CID 22052415
2-(1-acetylpiperidin-4-yl)-N-(4-phenyl-2-pyridinyl)acetamide
CID 58442951
methyl 2-[1-[4-(2-methyl-4-pyridinyl)phenyl]azetidin-3-yl]acetate
CID 172578240
2-(4-methylphenyl)-N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]acetamide
CID 90546048
methyl 4-[6-[[2-[4-(2-methyl-4-pyridinyl)phenyl]acetyl]amino]-3-pyridinyl]piperazine-1-carboxylate
CID 58447725
2-[4-(2-methyl-4-pyridinyl)phenyl]-N-[5-(3-oxopiperazin-1-yl)-2-pyridinyl]acetamide
CID 58447755
N-cyclopentyl-2-(2-methyl-4-pyridinyl)acetamide
CID 21278987
4-ethyl-3-methyl-2-(3-methylpyrrolidin-1-yl)pyridine;methane
CID 170581317

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-dimethyl-5-(2-methyl-4-pyridinyl)cyclohepta-1,4,6-trien-1-yl]-N-[6-methyl-4-[3-methyl-5-(2-oxopropyl)azepan-1-yl]cyclohepta-1,3,5-trien-1-yl]acetamide?
The IUPAC name of 2-[4,6-dimethyl-5-(2-methyl-4-pyridinyl)cyclohepta-1,4,6-trien-1-yl]-N-[6-methyl-4-[3-methyl-5-(2-oxopropyl)azepan-1-yl]cyclohepta-1,3,5-trien-1-yl]acetamide (CID 91606937) is 2-[4,6-dimethyl-5-(2-methyl-4-pyridinyl)cyclohepta-1,4,6-trien-1-yl]-N-[6-methyl-4-[3-methyl-5-(2-oxopropyl)azepan-1-yl]cyclohepta-1,3,5-trien-1-yl]acetamide.
What is the SMILES notation for 2-[4,6-dimethyl-5-(2-methyl-4-pyridinyl)cyclohepta-1,4,6-trien-1-yl]-N-[6-methyl-4-[3-methyl-5-(2-oxopropyl)azepan-1-yl]cyclohepta-1,3,5-trien-1-yl]acetamide?
The canonical SMILES for 2-[4,6-dimethyl-5-(2-methyl-4-pyridinyl)cyclohepta-1,4,6-trien-1-yl]-N-[6-methyl-4-[3-methyl-5-(2-oxopropyl)azepan-1-yl]cyclohepta-1,3,5-trien-1-yl]acetamide is CC(=O)CC1CCN(C2=CC=C(NC(=O)CC3=CCC(C)=C(c4ccnc(C)c4)C(C)=C3)CC(C)=C2)CC(C)C1.
What is the InChIKey of 2-[4,6-dimethyl-5-(2-methyl-4-pyridinyl)cyclohepta-1,4,6-trien-1-yl]-N-[6-methyl-4-[3-methyl-5-(2-oxopropyl)azepan-1-yl]cyclohepta-1,3,5-trien-1-yl]acetamide?
The InChIKey is RYAFZMLBIUPSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O2/c1-23-16-32(9-10-33(17-23)38-14-12-30(20-28(6)39)15-24(2)22-38)37-34(40)21-29-8-7-25(3)35(26(4)18-29)31-11-13-36-27(5)19-31/h8-11,13,17-19,24,30H,7,12,14-16,20-22H2,1-6H3,(H,37,40).
What are the key properties of 2-[4,6-dimethyl-5-(2-methyl-4-pyridinyl)cyclohepta-1,4,6-trien-1-yl]-N-[6-methyl-4-[3-methyl-5-(2-oxopropyl)azepan-1-yl]cyclohepta-1,3,5-trien-1-yl]acetamide?
2-[4,6-dimethyl-5-(2-methyl-4-pyridinyl)cyclohepta-1,4,6-trien-1-yl]-N-[6-methyl-4-[3-methyl-5-(2-oxopropyl)azepan-1-yl]cyclohepta-1,3,5-trien-1-yl]acetamide has a molecular weight of 539.76 g/mol, XLogP of 7.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-dimethyl-5-(2-methyl-4-pyridinyl)cyclohepta-1,4,6-trien-1-yl]-N-[6-methyl-4-[3-methyl-5-(2-oxopropyl)azepan-1-yl]cyclohepta-1,3,5-trien-1-yl]acetamide is sourced from PubChem (CID 91606937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).