N-[2-[(14S)-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-11-oxa-5,7,16-triazatetracyclo[8.6.0.03,8.012,14]hexadeca-1(10),2,4,6,8-pentaen-16-yl]ethyl]prop-2-enamide

C30H28N8O3 — CID 170377584

About N-[2-[(14S)-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-11-oxa-5,7,16-triazatetracyclo[8.6.0.03,8.012,14]hexadeca-1(10),2,4,6,8-pentaen-16-yl]ethyl]prop-2-enamide

N-[2-[(14S)-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-11-oxa-5,7,16-triazatetracyclo[8.6.0.03,8.012,14]hexadeca-1(10),2,4,6,8-pentaen-16-yl]ethyl]prop-2-enamide (PubChem CID 170377584) has the molecular formula C30H28N8O3 and a molecular weight of 548.61 g/mol. Its IUPAC name is N-[2-[(14S)-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-11-oxa-5,7,16-triazatetracyclo[8.6.0.03,8.012,14]hexadeca-1(10),2,4,6,8-pentaen-16-yl]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[(14S)-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-11-oxa-5,7,16-triazatetracyclo[8.6.0.03,8.012,14]hexadeca-1(10),2,4,6,8-pentaen-16-yl]ethyl]prop-2-enamide
• PubChem CID: 170377584
• Molecular Formula: C30H28N8O3
• Molecular Weight: 548.61 g/mol
• Exact Mass: 548.23
• IUPAC Name: N-[2-[(14S)-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-11-oxa-5,7,16-triazatetracyclo[8.6.0.03,8.012,14]hexadeca-1(10),2,4,6,8-pentaen-16-yl]ethyl]prop-2-enamide
• SMILES: C=CC(=O)NCCN1C[C@@H]2CC2Oc2cc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c3cc21
• InChI: InChI=1S/C30H28N8O3/c1-3-29(39)31-7-9-37-15-19-11-26(19)41-27-14-23-22(13-24(27)37)30(34-16-32-23)36-20-4-5-25(18(2)10-20)40-21-6-8-38-28(12-21)33-17-35-38/h3-6,8,10,12-14,16-17,19,26H,1,7,9,11,15H2,2H3,(H,31,39)(H,32,34,36)/t19-,26?/m0/s1
• InChIKey: CANQCQUPFHJLEZ-SXMXNQBWSA-N
• XLogP: 4.41
• TPSA: 118.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.61
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(14S)-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-11-oxa-5,7,16-triazatetracyclo[8.6.0.03,8.012,14]hexadeca-1(10),2,4,6,8-pentaen-16-yl]ethyl]prop-2-enamide?

The IUPAC name of N-[2-[(14S)-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-11-oxa-5,7,16-triazatetracyclo[8.6.0.03,8.012,14]hexadeca-1(10),2,4,6,8-pentaen-16-yl]ethyl]prop-2-enamide (CID 170377584) is N-[2-[(14S)-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-11-oxa-5,7,16-triazatetracyclo[8.6.0.03,8.012,14]hexadeca-1(10),2,4,6,8-pentaen-16-yl]ethyl]prop-2-enamide.

What is the SMILES notation for N-[2-[(14S)-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-11-oxa-5,7,16-triazatetracyclo[8.6.0.03,8.012,14]hexadeca-1(10),2,4,6,8-pentaen-16-yl]ethyl]prop-2-enamide?

The canonical SMILES for N-[2-[(14S)-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-11-oxa-5,7,16-triazatetracyclo[8.6.0.03,8.012,14]hexadeca-1(10),2,4,6,8-pentaen-16-yl]ethyl]prop-2-enamide is C=CC(=O)NCCN1C[C@@H]2CC2Oc2cc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c3cc21.

What is the InChIKey of N-[2-[(14S)-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-11-oxa-5,7,16-triazatetracyclo[8.6.0.03,8.012,14]hexadeca-1(10),2,4,6,8-pentaen-16-yl]ethyl]prop-2-enamide?

The InChIKey is CANQCQUPFHJLEZ-SXMXNQBWSA-N. The full InChI is InChI=1S/C30H28N8O3/c1-3-29(39)31-7-9-37-15-19-11-26(19)41-27-14-23-22(13-24(27)37)30(34-16-32-23)36-20-4-5-25(18(2)10-20)40-21-6-8-38-28(12-21)33-17-35-38/h3-6,8,10,12-14,16-17,19,26H,1,7,9,11,15H2,2H3,(H,31,39)(H,32,34,36)/t19-,26?/m0/s1.

What are the key properties of N-[2-[(14S)-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-11-oxa-5,7,16-triazatetracyclo[8.6.0.03,8.012,14]hexadeca-1(10),2,4,6,8-pentaen-16-yl]ethyl]prop-2-enamide?

N-[2-[(14S)-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-11-oxa-5,7,16-triazatetracyclo[8.6.0.03,8.012,14]hexadeca-1(10),2,4,6,8-pentaen-16-yl]ethyl]prop-2-enamide has a molecular weight of 548.61 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(14S)-4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-11-oxa-5,7,16-triazatetracyclo[8.6.0.03,8.012,14]hexadeca-1(10),2,4,6,8-pentaen-16-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 170377584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).