methyl (4Z)-4-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methylidene]azepane-1-carboxylate

C22H26N4O3 — CID 143489318

IUPACmethyl (4Z)-4-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methylidene]azepane-1-carboxylate
SMILESCOC(=O)N1CCC/C(=C/c2cccc(NC(=O)Nc3ccc(C)nc3)c2)CC1
InChIInChI=1S/C22H26N4O3/c1-16-8-9-20(15-23-16)25-21(27)24-19-7-3-5-18(14-19)13-17-6-4-11-26(12-10-17)22(28)29-2/h3,5,7-9,13-15H,4,6,10-12H2,1-2H3,(H2,24,25,27)/b17-13-
InChIKeyHXPIUQRIRVZMFN-LGMDPLHJSA-N
MW394.48 g/mol
LogP4.67
Rot. Bonds3

About methyl (4Z)-4-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methylidene]azepane-1-carboxylate

methyl (4Z)-4-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methylidene]azepane-1-carboxylate (PubChem CID 143489318) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is methyl (4Z)-4-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methylidene]azepane-1-carboxylate.

Molecular Properties

Compound Namemethyl (4Z)-4-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methylidene]azepane-1-carboxylate
PubChem CID143489318
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Namemethyl (4Z)-4-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methylidene]azepane-1-carboxylate
SMILESCOC(=O)N1CCC/C(=C/c2cccc(NC(=O)Nc3ccc(C)nc3)c2)CC1
InChIInChI=1S/C22H26N4O3/c1-16-8-9-20(15-23-16)25-21(27)24-19-7-3-5-18(14-19)13-17-6-4-11-26(12-10-17)22(28)29-2/h3,5,7-9,13-15H,4,6,10-12H2,1-2H3,(H2,24,25,27)/b17-13-
InChIKeyHXPIUQRIRVZMFN-LGMDPLHJSA-N
XLogP4.67
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-4-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methylidene]azepane-1-carboxylate?
The IUPAC name of methyl (4Z)-4-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methylidene]azepane-1-carboxylate (CID 143489318) is methyl (4Z)-4-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methylidene]azepane-1-carboxylate.
What is the SMILES notation for methyl (4Z)-4-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methylidene]azepane-1-carboxylate?
The canonical SMILES for methyl (4Z)-4-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methylidene]azepane-1-carboxylate is COC(=O)N1CCC/C(=C/c2cccc(NC(=O)Nc3ccc(C)nc3)c2)CC1.
What is the InChIKey of methyl (4Z)-4-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methylidene]azepane-1-carboxylate?
The InChIKey is HXPIUQRIRVZMFN-LGMDPLHJSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-16-8-9-20(15-23-16)25-21(27)24-19-7-3-5-18(14-19)13-17-6-4-11-26(12-10-17)22(28)29-2/h3,5,7-9,13-15H,4,6,10-12H2,1-2H3,(H2,24,25,27)/b17-13-.
What are the key properties of methyl (4Z)-4-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methylidene]azepane-1-carboxylate?
methyl (4Z)-4-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methylidene]azepane-1-carboxylate has a molecular weight of 394.48 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-4-[[3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methylidene]azepane-1-carboxylate is sourced from PubChem (CID 143489318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).