N-[11-[2-chloro-3-[2-chloro-3-[5-ethyl-7-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrrolo[2,3-b]pyrazin-3-yl]phenyl]phenyl]-4-ethyl-2-oxa-6,9,12-triazatricyclo[6.4.0.03,6]dodeca-1(12),8,10-trien-4-yl]acetamide

C39H39Cl2N9O3 — CID 170234352

About N-[11-[2-chloro-3-[2-chloro-3-[5-ethyl-7-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrrolo[2,3-b]pyrazin-3-yl]phenyl]phenyl]-4-ethyl-2-oxa-6,9,12-triazatricyclo[6.4.0.03,6]dodeca-1(12),8,10-trien-4-yl]acetamide

N-[11-[2-chloro-3-[2-chloro-3-[5-ethyl-7-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrrolo[2,3-b]pyrazin-3-yl]phenyl]phenyl]-4-ethyl-2-oxa-6,9,12-triazatricyclo[6.4.0.03,6]dodeca-1(12),8,10-trien-4-yl]acetamide (PubChem CID 170234352) has the molecular formula C39H39Cl2N9O3 and a molecular weight of 752.71 g/mol. Its IUPAC name is N-[11-[2-chloro-3-[2-chloro-3-[5-ethyl-7-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrrolo[2,3-b]pyrazin-3-yl]phenyl]phenyl]-4-ethyl-2-oxa-6,9,12-triazatricyclo[6.4.0.03,6]dodeca-1(12),8,10-trien-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[11-[2-chloro-3-[2-chloro-3-[5-ethyl-7-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrrolo[2,3-b]pyrazin-3-yl]phenyl]phenyl]-4-ethyl-2-oxa-6,9,12-triazatricyclo[6.4.0.03,6]dodeca-1(12),8,10-trien-4-yl]acetamide
• PubChem CID: 170234352
• Molecular Formula: C39H39Cl2N9O3
• Molecular Weight: 752.71 g/mol
• Exact Mass: 751.26
• IUPAC Name: N-[11-[2-chloro-3-[2-chloro-3-[5-ethyl-7-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrrolo[2,3-b]pyrazin-3-yl]phenyl]phenyl]-4-ethyl-2-oxa-6,9,12-triazatricyclo[6.4.0.03,6]dodeca-1(12),8,10-trien-4-yl]acetamide
• SMILES: CCn1cc(CN2CC3(CCC(=O)N3)C2)c2ncc(-c3cccc(-c4cccc(-c5cnc6c(n5)OC5N(C6)CC5(CC)NC(C)=O)c4Cl)c3Cl)nc21
• InChI: InChI=1S/C39H39Cl2N9O3/c1-4-39(46-22(3)51)21-50-18-30-36(53-37(39)50)45-29(14-42-30)27-11-7-9-25(33(27)41)24-8-6-10-26(32(24)40)28-15-43-34-23(17-49(5-2)35(34)44-28)16-48-19-38(20-48)13-12-31(52)47-38/h6-11,14-15,17,37H,4-5,12-13,16,18-21H2,1-3H3,(H,46,51)(H,47,52)
• InChIKey: DBSGNMLZGDELRX-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 130.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.71
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[11-[2-chloro-3-[2-chloro-3-[5-ethyl-7-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrrolo[2,3-b]pyrazin-3-yl]phenyl]phenyl]-4-ethyl-2-oxa-6,9,12-triazatricyclo[6.4.0.03,6]dodeca-1(12),8,10-trien-4-yl]acetamide?

The IUPAC name of N-[11-[2-chloro-3-[2-chloro-3-[5-ethyl-7-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrrolo[2,3-b]pyrazin-3-yl]phenyl]phenyl]-4-ethyl-2-oxa-6,9,12-triazatricyclo[6.4.0.03,6]dodeca-1(12),8,10-trien-4-yl]acetamide (CID 170234352) is N-[11-[2-chloro-3-[2-chloro-3-[5-ethyl-7-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrrolo[2,3-b]pyrazin-3-yl]phenyl]phenyl]-4-ethyl-2-oxa-6,9,12-triazatricyclo[6.4.0.03,6]dodeca-1(12),8,10-trien-4-yl]acetamide.

What is the SMILES notation for N-[11-[2-chloro-3-[2-chloro-3-[5-ethyl-7-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrrolo[2,3-b]pyrazin-3-yl]phenyl]phenyl]-4-ethyl-2-oxa-6,9,12-triazatricyclo[6.4.0.03,6]dodeca-1(12),8,10-trien-4-yl]acetamide?

The canonical SMILES for N-[11-[2-chloro-3-[2-chloro-3-[5-ethyl-7-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrrolo[2,3-b]pyrazin-3-yl]phenyl]phenyl]-4-ethyl-2-oxa-6,9,12-triazatricyclo[6.4.0.03,6]dodeca-1(12),8,10-trien-4-yl]acetamide is CCn1cc(CN2CC3(CCC(=O)N3)C2)c2ncc(-c3cccc(-c4cccc(-c5cnc6c(n5)OC5N(C6)CC5(CC)NC(C)=O)c4Cl)c3Cl)nc21.

What is the InChIKey of N-[11-[2-chloro-3-[2-chloro-3-[5-ethyl-7-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrrolo[2,3-b]pyrazin-3-yl]phenyl]phenyl]-4-ethyl-2-oxa-6,9,12-triazatricyclo[6.4.0.03,6]dodeca-1(12),8,10-trien-4-yl]acetamide?

The InChIKey is DBSGNMLZGDELRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39Cl2N9O3/c1-4-39(46-22(3)51)21-50-18-30-36(53-37(39)50)45-29(14-42-30)27-11-7-9-25(33(27)41)24-8-6-10-26(32(24)40)28-15-43-34-23(17-49(5-2)35(34)44-28)16-48-19-38(20-48)13-12-31(52)47-38/h6-11,14-15,17,37H,4-5,12-13,16,18-21H2,1-3H3,(H,46,51)(H,47,52).

What are the key properties of N-[11-[2-chloro-3-[2-chloro-3-[5-ethyl-7-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrrolo[2,3-b]pyrazin-3-yl]phenyl]phenyl]-4-ethyl-2-oxa-6,9,12-triazatricyclo[6.4.0.03,6]dodeca-1(12),8,10-trien-4-yl]acetamide?

N-[11-[2-chloro-3-[2-chloro-3-[5-ethyl-7-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrrolo[2,3-b]pyrazin-3-yl]phenyl]phenyl]-4-ethyl-2-oxa-6,9,12-triazatricyclo[6.4.0.03,6]dodeca-1(12),8,10-trien-4-yl]acetamide has a molecular weight of 752.71 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[11-[2-chloro-3-[2-chloro-3-[5-ethyl-7-[(6-oxo-2,5-diazaspiro[3.4]octan-2-yl)methyl]pyrrolo[2,3-b]pyrazin-3-yl]phenyl]phenyl]-4-ethyl-2-oxa-6,9,12-triazatricyclo[6.4.0.03,6]dodeca-1(12),8,10-trien-4-yl]acetamide is sourced from PubChem (CID 170234352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).