N-[2-[2-[3-[(2-chloro-3-pyridinyl)amino]-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-1-yl]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;3-methylheptane

C39H56ClN7O5S — CID 157236545

About N-[2-[2-[3-[(2-chloro-3-pyridinyl)amino]-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-1-yl]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;3-methylheptane

N-[2-[2-[3-[(2-chloro-3-pyridinyl)amino]-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-1-yl]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;3-methylheptane (PubChem CID 157236545) has the molecular formula C39H56ClN7O5S and a molecular weight of 770.44 g/mol. Its IUPAC name is N-[2-[2-[3-[(2-chloro-3-pyridinyl)amino]-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-1-yl]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;3-methylheptane.

Molecular Properties

• Compound Name: N-[2-[2-[3-[(2-chloro-3-pyridinyl)amino]-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-1-yl]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;3-methylheptane
• PubChem CID: 157236545
• Molecular Formula: C39H56ClN7O5S
• Molecular Weight: 770.44 g/mol
• Exact Mass: 769.38
• IUPAC Name: N-[2-[2-[3-[(2-chloro-3-pyridinyl)amino]-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-1-yl]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;3-methylheptane
• SMILES: CCCCC(C)CC.COc1cc2c(cc1OC)-c1c(c(Nc3cccnc3Cl)nn1CCOCCNC(=O)CCCCC1SCC3NC(=O)NC31)C2
• InChI: InChI=1S/C31H38ClN7O5S.C8H18/c1-42-23-15-18-14-20-28(19(18)16-24(23)43-2)39(38-30(20)35-21-6-5-9-34-29(21)32)11-13-44-12-10-33-26(40)8-4-3-7-25-27-22(17-45-25)36-31(41)37-27;1-4-6-7-8(3)5-2/h5-6,9,15-16,22,25,27H,3-4,7-8,10-14,17H2,1-2H3,(H,33,40)(H,35,38)(H2,36,37,41);8H,4-7H2,1-3H3
• InChIKey: AURXAPNPYZWRLI-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 140.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.44
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[3-[(2-chloro-3-pyridinyl)amino]-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-1-yl]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;3-methylheptane?

The IUPAC name of N-[2-[2-[3-[(2-chloro-3-pyridinyl)amino]-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-1-yl]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;3-methylheptane (CID 157236545) is N-[2-[2-[3-[(2-chloro-3-pyridinyl)amino]-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-1-yl]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;3-methylheptane.

What is the SMILES notation for N-[2-[2-[3-[(2-chloro-3-pyridinyl)amino]-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-1-yl]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;3-methylheptane?

The canonical SMILES for N-[2-[2-[3-[(2-chloro-3-pyridinyl)amino]-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-1-yl]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;3-methylheptane is CCCCC(C)CC.COc1cc2c(cc1OC)-c1c(c(Nc3cccnc3Cl)nn1CCOCCNC(=O)CCCCC1SCC3NC(=O)NC31)C2.

What is the InChIKey of N-[2-[2-[3-[(2-chloro-3-pyridinyl)amino]-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-1-yl]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;3-methylheptane?

The InChIKey is AURXAPNPYZWRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38ClN7O5S.C8H18/c1-42-23-15-18-14-20-28(19(18)16-24(23)43-2)39(38-30(20)35-21-6-5-9-34-29(21)32)11-13-44-12-10-33-26(40)8-4-3-7-25-27-22(17-45-25)36-31(41)37-27;1-4-6-7-8(3)5-2/h5-6,9,15-16,22,25,27H,3-4,7-8,10-14,17H2,1-2H3,(H,33,40)(H,35,38)(H2,36,37,41);8H,4-7H2,1-3H3.

What are the key properties of N-[2-[2-[3-[(2-chloro-3-pyridinyl)amino]-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-1-yl]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;3-methylheptane?

N-[2-[2-[3-[(2-chloro-3-pyridinyl)amino]-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-1-yl]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;3-methylheptane has a molecular weight of 770.44 g/mol, XLogP of 7.34, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[3-[(2-chloro-3-pyridinyl)amino]-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-1-yl]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;3-methylheptane is sourced from PubChem (CID 157236545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).