3-[[8-(4-ethylphenyl)-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]amino]cyclopentane-1-carboxamide

C18H22N6O — CID 123937106

IUPAC3-[[8-(4-ethylphenyl)-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]amino]cyclopentane-1-carboxamide
SMILESCCc1ccc(-n2[nH]c3cnc(NC4CCC(C(N)=O)C4)nc32)cc1
InChIInChI=1S/C18H22N6O/c1-2-11-3-7-14(8-4-11)24-17-15(23-24)10-20-18(22-17)21-13-6-5-12(9-13)16(19)25/h3-4,7-8,10,12-13,23H,2,5-6,9H2,1H3,(H2,19,25)(H,20,21,22)
InChIKeyFREBSUYRAOESMD-UHFFFAOYSA-N
MW338.42 g/mol
LogP2.38
Rot. Bonds5

About 3-[[8-(4-ethylphenyl)-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]amino]cyclopentane-1-carboxamide

3-[[8-(4-ethylphenyl)-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]amino]cyclopentane-1-carboxamide (PubChem CID 123937106) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 3-[[8-(4-ethylphenyl)-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]amino]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name3-[[8-(4-ethylphenyl)-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]amino]cyclopentane-1-carboxamide
PubChem CID123937106
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name3-[[8-(4-ethylphenyl)-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]amino]cyclopentane-1-carboxamide
SMILESCCc1ccc(-n2[nH]c3cnc(NC4CCC(C(N)=O)C4)nc32)cc1
InChIInChI=1S/C18H22N6O/c1-2-11-3-7-14(8-4-11)24-17-15(23-24)10-20-18(22-17)21-13-6-5-12(9-13)16(19)25/h3-4,7-8,10,12-13,23H,2,5-6,9H2,1H3,(H2,19,25)(H,20,21,22)
InChIKeyFREBSUYRAOESMD-UHFFFAOYSA-N
XLogP2.38
TPSA101.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[8-(4-ethylphenyl)-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]amino]cyclopentane-1-carboxamide?
The IUPAC name of 3-[[8-(4-ethylphenyl)-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]amino]cyclopentane-1-carboxamide (CID 123937106) is 3-[[8-(4-ethylphenyl)-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]amino]cyclopentane-1-carboxamide.
What is the SMILES notation for 3-[[8-(4-ethylphenyl)-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]amino]cyclopentane-1-carboxamide?
The canonical SMILES for 3-[[8-(4-ethylphenyl)-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]amino]cyclopentane-1-carboxamide is CCc1ccc(-n2[nH]c3cnc(NC4CCC(C(N)=O)C4)nc32)cc1.
What is the InChIKey of 3-[[8-(4-ethylphenyl)-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]amino]cyclopentane-1-carboxamide?
The InChIKey is FREBSUYRAOESMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-2-11-3-7-14(8-4-11)24-17-15(23-24)10-20-18(22-17)21-13-6-5-12(9-13)16(19)25/h3-4,7-8,10,12-13,23H,2,5-6,9H2,1H3,(H2,19,25)(H,20,21,22).
What are the key properties of 3-[[8-(4-ethylphenyl)-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]amino]cyclopentane-1-carboxamide?
3-[[8-(4-ethylphenyl)-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]amino]cyclopentane-1-carboxamide has a molecular weight of 338.42 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-(4-ethylphenyl)-2,4,7,8-tetrazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 123937106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).