1-[3-[(11S)-6-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]propyl]-7-(3-aminopropoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide

C38H47N13O6 — CID 146436403

About 1-[3-[(11S)-6-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]propyl]-7-(3-aminopropoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide

1-[3-[(11S)-6-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]propyl]-7-(3-aminopropoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide (PubChem CID 146436403) has the molecular formula C38H47N13O6 and a molecular weight of 781.88 g/mol. Its IUPAC name is 1-[3-[(11S)-6-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]propyl]-7-(3-aminopropoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[3-[(11S)-6-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]propyl]-7-(3-aminopropoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
• PubChem CID: 146436403
• Molecular Formula: C38H47N13O6
• Molecular Weight: 781.88 g/mol
• Exact Mass: 781.38
• IUPAC Name: 1-[3-[(11S)-6-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]propyl]-7-(3-aminopropoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCN)c2n1CCC[C@H]1COc2cc(C(N)O)cc3nc(NC(=O)c4cc(C)nn4CC)n1c23
• InChI: InChI=1S/C38H47N13O6/c1-5-49-27(13-20(3)46-49)35(54)44-37-42-25-15-22(33(40)52)17-29(56-12-8-10-39)31(25)48(37)11-7-9-24-19-57-30-18-23(34(41)53)16-26-32(30)51(24)38(43-26)45-36(55)28-14-21(4)47-50(28)6-2/h13-18,24,34,53H,5-12,19,39,41H2,1-4H3,(H2,40,52)(H,42,44,54)(H,43,45,55)/t24-,34?/m0/s1
• InChIKey: NYYVJAXDMDTTQX-MKRZTQLASA-N
• XLogP: 3.13
• TPSA: 263.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.88
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(11S)-6-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]propyl]-7-(3-aminopropoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?

The IUPAC name of 1-[3-[(11S)-6-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]propyl]-7-(3-aminopropoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide (CID 146436403) is 1-[3-[(11S)-6-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]propyl]-7-(3-aminopropoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide.

What is the SMILES notation for 1-[3-[(11S)-6-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]propyl]-7-(3-aminopropoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?

The canonical SMILES for 1-[3-[(11S)-6-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]propyl]-7-(3-aminopropoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OCCCN)c2n1CCC[C@H]1COc2cc(C(N)O)cc3nc(NC(=O)c4cc(C)nn4CC)n1c23.

What is the InChIKey of 1-[3-[(11S)-6-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]propyl]-7-(3-aminopropoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?

The InChIKey is NYYVJAXDMDTTQX-MKRZTQLASA-N. The full InChI is InChI=1S/C38H47N13O6/c1-5-49-27(13-20(3)46-49)35(54)44-37-42-25-15-22(33(40)52)17-29(56-12-8-10-39)31(25)48(37)11-7-9-24-19-57-30-18-23(34(41)53)16-26-32(30)51(24)38(43-26)45-36(55)28-14-21(4)47-50(28)6-2/h13-18,24,34,53H,5-12,19,39,41H2,1-4H3,(H2,40,52)(H,42,44,54)(H,43,45,55)/t24-,34?/m0/s1.

What are the key properties of 1-[3-[(11S)-6-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]propyl]-7-(3-aminopropoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide?

1-[3-[(11S)-6-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]propyl]-7-(3-aminopropoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide has a molecular weight of 781.88 g/mol, XLogP of 3.13, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(11S)-6-[amino(hydroxy)methyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]propyl]-7-(3-aminopropoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 146436403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).