2-[(2S)-2-aminopropyl]-13-methyl-2-(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide

C23H26N4O3 — CID 90222209

IUPAC2-[(2S)-2-aminopropyl]-13-methyl-2-(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
SMILESCc1ccc2c(c1)CCc1cc(C(N)=O)ccc1C2(C[C@H](C)N)c1nc(=O)on1C
InChIInChI=1S/C23H26N4O3/c1-13-4-8-18-15(10-13)5-6-16-11-17(20(25)28)7-9-19(16)23(18,12-14(2)24)21-26-22(29)30-27(21)3/h4,7-11,14H,5-6,12,24H2,1-3H3,(H2,25,28)/t14-,23?/m0/s1
InChIKeyYLDXFNQNEWZNHX-JRQMZCAUSA-N
MW406.49 g/mol
LogP1.95
Rot. Bonds4

About 2-[(2S)-2-aminopropyl]-13-methyl-2-(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide

2-[(2S)-2-aminopropyl]-13-methyl-2-(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (PubChem CID 90222209) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[(2S)-2-aminopropyl]-13-methyl-2-(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide.

Molecular Properties

Compound Name2-[(2S)-2-aminopropyl]-13-methyl-2-(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
PubChem CID90222209
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name2-[(2S)-2-aminopropyl]-13-methyl-2-(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide
SMILESCc1ccc2c(c1)CCc1cc(C(N)=O)ccc1C2(C[C@H](C)N)c1nc(=O)on1C
InChIInChI=1S/C23H26N4O3/c1-13-4-8-18-15(10-13)5-6-16-11-17(20(25)28)7-9-19(16)23(18,12-14(2)24)21-26-22(29)30-27(21)3/h4,7-11,14H,5-6,12,24H2,1-3H3,(H2,25,28)/t14-,23?/m0/s1
InChIKeyYLDXFNQNEWZNHX-JRQMZCAUSA-N
XLogP1.95
TPSA117.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-aminopropyl]-13-methyl-2-(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
The IUPAC name of 2-[(2S)-2-aminopropyl]-13-methyl-2-(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide (CID 90222209) is 2-[(2S)-2-aminopropyl]-13-methyl-2-(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide.
What is the SMILES notation for 2-[(2S)-2-aminopropyl]-13-methyl-2-(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
The canonical SMILES for 2-[(2S)-2-aminopropyl]-13-methyl-2-(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide is Cc1ccc2c(c1)CCc1cc(C(N)=O)ccc1C2(C[C@H](C)N)c1nc(=O)on1C.
What is the InChIKey of 2-[(2S)-2-aminopropyl]-13-methyl-2-(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
The InChIKey is YLDXFNQNEWZNHX-JRQMZCAUSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-13-4-8-18-15(10-13)5-6-16-11-17(20(25)28)7-9-19(16)23(18,12-14(2)24)21-26-22(29)30-27(21)3/h4,7-11,14H,5-6,12,24H2,1-3H3,(H2,25,28)/t14-,23?/m0/s1.
What are the key properties of 2-[(2S)-2-aminopropyl]-13-methyl-2-(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide?
2-[(2S)-2-aminopropyl]-13-methyl-2-(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 1.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-aminopropyl]-13-methyl-2-(2-methyl-5-oxo-1,2,4-oxadiazol-3-yl)tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-6-carboxamide is sourced from PubChem (CID 90222209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).