(2S)-N-[2-[2-[2-[3-azidopropyl-(3-imidazol-1-yl-3-oxopropyl)amino]-2-oxoethoxy]ethoxy]ethyl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide

C33H43FN10O7 — CID 169409998

About (2S)-N-[2-[2-[2-[3-azidopropyl-(3-imidazol-1-yl-3-oxopropyl)amino]-2-oxoethoxy]ethoxy]ethyl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide

(2S)-N-[2-[2-[2-[3-azidopropyl-(3-imidazol-1-yl-3-oxopropyl)amino]-2-oxoethoxy]ethoxy]ethyl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (PubChem CID 169409998) has the molecular formula C33H43FN10O7 and a molecular weight of 710.77 g/mol. Its IUPAC name is (2S)-N-[2-[2-[2-[3-azidopropyl-(3-imidazol-1-yl-3-oxopropyl)amino]-2-oxoethoxy]ethoxy]ethyl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[2-[2-[2-[3-azidopropyl-(3-imidazol-1-yl-3-oxopropyl)amino]-2-oxoethoxy]ethoxy]ethyl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
• PubChem CID: 169409998
• Molecular Formula: C33H43FN10O7
• Molecular Weight: 710.77 g/mol
• Exact Mass: 710.33
• IUPAC Name: (2S)-N-[2-[2-[2-[3-azidopropyl-(3-imidazol-1-yl-3-oxopropyl)amino]-2-oxoethoxy]ethoxy]ethyl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
• SMILES: C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCCOCCOCC(=O)N(CCCN=[N+]=[N-])CCC(=O)n4ccnc4)cn1c23
• InChI: InChI=1S/C33H43FN10O7/c1-23-20-51-32-29-24(18-26(34)30(32)42-13-11-40(2)12-14-42)31(47)25(19-44(23)29)33(48)37-7-15-49-16-17-50-21-28(46)41(8-3-5-38-39-35)9-4-27(45)43-10-6-36-22-43/h6,10,18-19,22-23H,3-5,7-9,11-17,20-21H2,1-2H3,(H,37,48)/t23-/m0/s1
• InChIKey: COTSMTGJWCTSKT-QHCPKHFHSA-N
• XLogP: 2.06
• TPSA: 189.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.77
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[2-[2-[3-azidopropyl-(3-imidazol-1-yl-3-oxopropyl)amino]-2-oxoethoxy]ethoxy]ethyl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?

The IUPAC name of (2S)-N-[2-[2-[2-[3-azidopropyl-(3-imidazol-1-yl-3-oxopropyl)amino]-2-oxoethoxy]ethoxy]ethyl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide (CID 169409998) is (2S)-N-[2-[2-[2-[3-azidopropyl-(3-imidazol-1-yl-3-oxopropyl)amino]-2-oxoethoxy]ethoxy]ethyl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide.

What is the SMILES notation for (2S)-N-[2-[2-[2-[3-azidopropyl-(3-imidazol-1-yl-3-oxopropyl)amino]-2-oxoethoxy]ethoxy]ethyl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?

The canonical SMILES for (2S)-N-[2-[2-[2-[3-azidopropyl-(3-imidazol-1-yl-3-oxopropyl)amino]-2-oxoethoxy]ethoxy]ethyl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide is C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)NCCOCCOCC(=O)N(CCCN=[N+]=[N-])CCC(=O)n4ccnc4)cn1c23.

What is the InChIKey of (2S)-N-[2-[2-[2-[3-azidopropyl-(3-imidazol-1-yl-3-oxopropyl)amino]-2-oxoethoxy]ethoxy]ethyl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?

The InChIKey is COTSMTGJWCTSKT-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H43FN10O7/c1-23-20-51-32-29-24(18-26(34)30(32)42-13-11-40(2)12-14-42)31(47)25(19-44(23)29)33(48)37-7-15-49-16-17-50-21-28(46)41(8-3-5-38-39-35)9-4-27(45)43-10-6-36-22-43/h6,10,18-19,22-23H,3-5,7-9,11-17,20-21H2,1-2H3,(H,37,48)/t23-/m0/s1.

What are the key properties of (2S)-N-[2-[2-[2-[3-azidopropyl-(3-imidazol-1-yl-3-oxopropyl)amino]-2-oxoethoxy]ethoxy]ethyl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide?

(2S)-N-[2-[2-[2-[3-azidopropyl-(3-imidazol-1-yl-3-oxopropyl)amino]-2-oxoethoxy]ethoxy]ethyl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide has a molecular weight of 710.77 g/mol, XLogP of 2.06, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[2-[2-[3-azidopropyl-(3-imidazol-1-yl-3-oxopropyl)amino]-2-oxoethoxy]ethoxy]ethyl]-7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide is sourced from PubChem (CID 169409998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).