ethyl 3-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carbonyl)amino]propanoate

C20H26N4O3 — CID 154571625

IUPACethyl 3-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carbonyl)amino]propanoate
SMILESCCOC(=O)CCNC(=O)N1CCc2nn(C)c(-c3ccccc3)c2CC1
InChIInChI=1S/C20H26N4O3/c1-3-27-18(25)9-12-21-20(26)24-13-10-16-17(11-14-24)22-23(2)19(16)15-7-5-4-6-8-15/h4-8H,3,9-14H2,1-2H3,(H,21,26)
InChIKeyNTBFDOJZZLVXIN-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.15
Rot. Bonds5

About ethyl 3-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carbonyl)amino]propanoate

ethyl 3-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carbonyl)amino]propanoate (PubChem CID 154571625) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is ethyl 3-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carbonyl)amino]propanoate
PubChem CID154571625
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Nameethyl 3-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carbonyl)amino]propanoate
SMILESCCOC(=O)CCNC(=O)N1CCc2nn(C)c(-c3ccccc3)c2CC1
InChIInChI=1S/C20H26N4O3/c1-3-27-18(25)9-12-21-20(26)24-13-10-16-17(11-14-24)22-23(2)19(16)15-7-5-4-6-8-15/h4-8H,3,9-14H2,1-2H3,(H,21,26)
InChIKeyNTBFDOJZZLVXIN-UHFFFAOYSA-N
XLogP2.15
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carbonyl)amino]propanoate?
The IUPAC name of ethyl 3-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carbonyl)amino]propanoate (CID 154571625) is ethyl 3-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carbonyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carbonyl)amino]propanoate?
The canonical SMILES for ethyl 3-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carbonyl)amino]propanoate is CCOC(=O)CCNC(=O)N1CCc2nn(C)c(-c3ccccc3)c2CC1.
What is the InChIKey of ethyl 3-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carbonyl)amino]propanoate?
The InChIKey is NTBFDOJZZLVXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-3-27-18(25)9-12-21-20(26)24-13-10-16-17(11-14-24)22-23(2)19(16)15-7-5-4-6-8-15/h4-8H,3,9-14H2,1-2H3,(H,21,26).
What are the key properties of ethyl 3-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carbonyl)amino]propanoate?
ethyl 3-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carbonyl)amino]propanoate has a molecular weight of 370.45 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-methyl-3-phenyl-4,5,7,8-tetrahydropyrazolo[3,4-d]azepine-6-carbonyl)amino]propanoate is sourced from PubChem (CID 154571625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).