(11S)-11-[(E)-3-[5-carbamoyl-2-[(4-chloro-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-7-[3-[(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]prop-1-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

C44H51ClN14O8 — CID 146436426

About (11S)-11-[(E)-3-[5-carbamoyl-2-[(4-chloro-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-7-[3-[(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]prop-1-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

(11S)-11-[(E)-3-[5-carbamoyl-2-[(4-chloro-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-7-[3-[(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]prop-1-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (PubChem CID 146436426) has the molecular formula C44H51ClN14O8 and a molecular weight of 939.43 g/mol. Its IUPAC name is (11S)-11-[(E)-3-[5-carbamoyl-2-[(4-chloro-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-7-[3-[(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]prop-1-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.

Molecular Properties

• Compound Name: (11S)-11-[(E)-3-[5-carbamoyl-2-[(4-chloro-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-7-[3-[(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]prop-1-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
• PubChem CID: 146436426
• Molecular Formula: C44H51ClN14O8
• Molecular Weight: 939.43 g/mol
• Exact Mass: 938.37
• IUPAC Name: (11S)-11-[(E)-3-[5-carbamoyl-2-[(4-chloro-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-7-[3-[(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]prop-1-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
• SMILES: CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1[C@@H](/C=C/Cn1c(NC(=O)c2c(Cl)c(C)nn2CC)nc2cc(C(N)=O)cc(OCCCNC(=O)CN4CCOCC4)c21)CO3
• InChI: InChI=1S/C44H51ClN14O8/c1-5-57-31(17-24(3)53-57)41(63)51-44-50-30-19-27(40(47)62)21-33-37(30)59(44)28(23-67-33)9-7-11-56-36-29(49-43(56)52-42(64)38-35(45)25(4)54-58(38)6-2)18-26(39(46)61)20-32(36)66-14-8-10-48-34(60)22-55-12-15-65-16-13-55/h7,9,17-21,28H,5-6,8,10-16,22-23H2,1-4H3,(H2,46,61)(H2,47,62)(H,48,60)(H,49,52,64)(H,50,51,63)/b9-7+/t28-/m0/s1
• InChIKey: IGHYHKUAWCEKAS-UQJBAWBLSA-N
• XLogP: 3.20
• TPSA: 275.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	939.43
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (11S)-11-[(E)-3-[5-carbamoyl-2-[(4-chloro-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-7-[3-[(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]prop-1-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

The IUPAC name of (11S)-11-[(E)-3-[5-carbamoyl-2-[(4-chloro-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-7-[3-[(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]prop-1-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (CID 146436426) is (11S)-11-[(E)-3-[5-carbamoyl-2-[(4-chloro-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-7-[3-[(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]prop-1-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.

What is the SMILES notation for (11S)-11-[(E)-3-[5-carbamoyl-2-[(4-chloro-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-7-[3-[(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]prop-1-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

The canonical SMILES for (11S)-11-[(E)-3-[5-carbamoyl-2-[(4-chloro-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-7-[3-[(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]prop-1-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1[C@@H](/C=C/Cn1c(NC(=O)c2c(Cl)c(C)nn2CC)nc2cc(C(N)=O)cc(OCCCNC(=O)CN4CCOCC4)c21)CO3.

What is the InChIKey of (11S)-11-[(E)-3-[5-carbamoyl-2-[(4-chloro-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-7-[3-[(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]prop-1-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

The InChIKey is IGHYHKUAWCEKAS-UQJBAWBLSA-N. The full InChI is InChI=1S/C44H51ClN14O8/c1-5-57-31(17-24(3)53-57)41(63)51-44-50-30-19-27(40(47)62)21-33-37(30)59(44)28(23-67-33)9-7-11-56-36-29(49-43(56)52-42(64)38-35(45)25(4)54-58(38)6-2)18-26(39(46)61)20-32(36)66-14-8-10-48-34(60)22-55-12-15-65-16-13-55/h7,9,17-21,28H,5-6,8,10-16,22-23H2,1-4H3,(H2,46,61)(H2,47,62)(H,48,60)(H,49,52,64)(H,50,51,63)/b9-7+/t28-/m0/s1.

What are the key properties of (11S)-11-[(E)-3-[5-carbamoyl-2-[(4-chloro-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-7-[3-[(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]prop-1-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?

(11S)-11-[(E)-3-[5-carbamoyl-2-[(4-chloro-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-7-[3-[(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]prop-1-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide has a molecular weight of 939.43 g/mol, XLogP of 3.20, 18 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-11-[(E)-3-[5-carbamoyl-2-[(4-chloro-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-7-[3-[(2-morpholin-4-ylacetyl)amino]propoxy]benzimidazol-1-yl]prop-1-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is sourced from PubChem (CID 146436426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).