2-[(E,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pent-2-enoxy]-5-(6-methyl-3-pyridinyl)benzoic acid;(7S,8E)-7-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one

C50H46N12O5 — CID 159773844

IUPAC2-[(E,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pent-2-enoxy]-5-(6-methyl-3-pyridinyl)benzoic acid;(7S,8E)-7-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one
SMILESCc1ccc(-c2ccc(OC/C=C/[C@H](C)n3cnnc3-c3cccc(N)n3)c(C(=O)O)c2)cn1.Cc1ccc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2[C@@H](C)/C=C/CO3)cn1
InChIInChI=1S/C25H24N6O3.C25H22N6O2/c1-16-8-9-19(14-27-16)18-10-11-22(20(13-18)25(32)33)34-12-4-5-17(2)31-15-28-30-24(31)21-6-3-7-23(26)29-21;1-16-8-9-19(14-26-16)18-10-11-22-20(13-18)25(32)29-23-7-3-6-21(28-23)24-30-27-15-31(24)17(2)5-4-12-33-22/h3-11,13-15,17H,12H2,1-2H3,(H2,26,29)(H,32,33);3-11,13-15,17H,12H2,1-2H3,(H,28,29,32)/b2*5-4+/t2*17-/m00/s1
InChIKeyNGLWYBHUQMCMEW-TUPOCJTGSA-N
MW895.00 g/mol
LogP8.66
Rot. Bonds9

About 2-[(E,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pent-2-enoxy]-5-(6-methyl-3-pyridinyl)benzoic acid;(7S,8E)-7-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one

2-[(E,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pent-2-enoxy]-5-(6-methyl-3-pyridinyl)benzoic acid;(7S,8E)-7-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one (PubChem CID 159773844) has the molecular formula C50H46N12O5 and a molecular weight of 895.00 g/mol. Its IUPAC name is 2-[(E,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pent-2-enoxy]-5-(6-methyl-3-pyridinyl)benzoic acid;(7S,8E)-7-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one.

Molecular Properties

Compound Name2-[(E,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pent-2-enoxy]-5-(6-methyl-3-pyridinyl)benzoic acid;(7S,8E)-7-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one
PubChem CID159773844
Molecular FormulaC50H46N12O5
Molecular Weight895.00 g/mol
Exact Mass894.37
IUPAC Name2-[(E,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pent-2-enoxy]-5-(6-methyl-3-pyridinyl)benzoic acid;(7S,8E)-7-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one
SMILESCc1ccc(-c2ccc(OC/C=C/[C@H](C)n3cnnc3-c3cccc(N)n3)c(C(=O)O)c2)cn1.Cc1ccc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2[C@@H](C)/C=C/CO3)cn1
InChIInChI=1S/C25H24N6O3.C25H22N6O2/c1-16-8-9-19(14-27-16)18-10-11-22(20(13-18)25(32)33)34-12-4-5-17(2)31-15-28-30-24(31)21-6-3-7-23(26)29-21;1-16-8-9-19(14-26-16)18-10-11-22-20(13-18)25(32)29-23-7-3-6-21(28-23)24-30-27-15-31(24)17(2)5-4-12-33-22/h3-11,13-15,17H,12H2,1-2H3,(H2,26,29)(H,32,33);3-11,13-15,17H,12H2,1-2H3,(H,28,29,32)/b2*5-4+/t2*17-/m00/s1
InChIKeyNGLWYBHUQMCMEW-TUPOCJTGSA-N
XLogP8.66
TPSA223.86 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.00
LogP ≤ 58.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(E,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pent-2-enoxy]-5-(6-methyl-3-pyridinyl)benzoic acid;(7S,8E)-7-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one with MolForge

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Related Compounds

15-[1-[2-(Dimethylamino)ethyl]pyrazol-4-yl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
CID 142411827
15-(1-Methylpyrazol-4-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
CID 138458448
US11168095, Example 18
CID 142411901
(8R)-15-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-14-fluoro-8-methyl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
CID 155568326
US11034671, Example 74
CID 138458361
US11034671, Example 64
CID 138458384
US11034671, Example 68
CID 138458392
US11034671, Example 52
CID 138458438
US11034671, Example 78
CID 138458605
US11034671, Example 87
CID 138458611
US11034671, Example 39
CID 138458677
US11034671, Example 98
CID 138459041

Frequently Asked Questions

What is the IUPAC name of 2-[(E,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pent-2-enoxy]-5-(6-methyl-3-pyridinyl)benzoic acid;(7S,8E)-7-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one?
The IUPAC name of 2-[(E,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pent-2-enoxy]-5-(6-methyl-3-pyridinyl)benzoic acid;(7S,8E)-7-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one (CID 159773844) is 2-[(E,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pent-2-enoxy]-5-(6-methyl-3-pyridinyl)benzoic acid;(7S,8E)-7-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one.
What is the SMILES notation for 2-[(E,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pent-2-enoxy]-5-(6-methyl-3-pyridinyl)benzoic acid;(7S,8E)-7-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one?
The canonical SMILES for 2-[(E,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pent-2-enoxy]-5-(6-methyl-3-pyridinyl)benzoic acid;(7S,8E)-7-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one is Cc1ccc(-c2ccc(OC/C=C/[C@H](C)n3cnnc3-c3cccc(N)n3)c(C(=O)O)c2)cn1.Cc1ccc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2[C@@H](C)/C=C/CO3)cn1.
What is the InChIKey of 2-[(E,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pent-2-enoxy]-5-(6-methyl-3-pyridinyl)benzoic acid;(7S,8E)-7-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one?
The InChIKey is NGLWYBHUQMCMEW-TUPOCJTGSA-N. The full InChI is InChI=1S/C25H24N6O3.C25H22N6O2/c1-16-8-9-19(14-27-16)18-10-11-22(20(13-18)25(32)33)34-12-4-5-17(2)31-15-28-30-24(31)21-6-3-7-23(26)29-21;1-16-8-9-19(14-26-16)18-10-11-22-20(13-18)25(32)29-23-7-3-6-21(28-23)24-30-27-15-31(24)17(2)5-4-12-33-22/h3-11,13-15,17H,12H2,1-2H3,(H2,26,29)(H,32,33);3-11,13-15,17H,12H2,1-2H3,(H,28,29,32)/b2*5-4+/t2*17-/m00/s1.
What are the key properties of 2-[(E,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pent-2-enoxy]-5-(6-methyl-3-pyridinyl)benzoic acid;(7S,8E)-7-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one?
2-[(E,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pent-2-enoxy]-5-(6-methyl-3-pyridinyl)benzoic acid;(7S,8E)-7-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one has a molecular weight of 895.00 g/mol, XLogP of 8.66, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,4S)-4-[3-(6-amino-2-pyridinyl)-1,2,4-triazol-4-yl]pent-2-enoxy]-5-(6-methyl-3-pyridinyl)benzoic acid;(7S,8E)-7-methyl-15-(6-methyl-3-pyridinyl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one is sourced from PubChem (CID 159773844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).