[1-amino-3-[[4-[[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-2H-pyrrolo[3,2-e]indazole-6-carbonyl]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylidene]azanium chloride

C26H30Cl2N10O4 — CID 11017555

About [1-amino-3-[[4-[[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-2H-pyrrolo[3,2-e]indazole-6-carbonyl]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylidene]azanium chloride

[1-amino-3-[[4-[[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-2H-pyrrolo[3,2-e]indazole-6-carbonyl]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylidene]azanium chloride (PubChem CID 11017555) has the molecular formula C26H30Cl2N10O4 and a molecular weight of 617.50 g/mol. Its IUPAC name is [1-amino-3-[[4-[[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-2H-pyrrolo[3,2-e]indazole-6-carbonyl]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylidene]azanium chloride.

Molecular Properties

• Compound Name: [1-amino-3-[[4-[[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-2H-pyrrolo[3,2-e]indazole-6-carbonyl]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylidene]azanium chloride
• PubChem CID: 11017555
• Molecular Formula: C26H30Cl2N10O4
• Molecular Weight: 617.50 g/mol
• Exact Mass: 616.18
• IUPAC Name: [1-amino-3-[[4-[[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-2H-pyrrolo[3,2-e]indazole-6-carbonyl]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylidene]azanium chloride
• SMILES: Cc1[nH]nc2c(O)cc3c(c12)C(CCl)CN3C(=O)c1cc(C(=O)Nc2cc(C(=O)NCCC(N)=[NH2+])n(C)c2)n(C)n1.[Cl-]
• InChI: InChI=1S/C26H29ClN10O4.ClH/c1-12-21-22-13(9-27)10-37(16(22)8-19(38)23(21)33-32-12)26(41)15-7-18(36(3)34-15)25(40)31-14-6-17(35(2)11-14)24(39)30-5-4-20(28)29;/h6-8,11,13,38H,4-5,9-10H2,1-3H3,(H3,28,29)(H,30,39)(H,31,40)(H,32,33);1H
• InChIKey: CSEAOEPWUGTLNU-UHFFFAOYSA-N
• XLogP: -2.88
• TPSA: 201.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.50
LogP ≤ 5	-2.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-amino-3-[[4-[[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-2H-pyrrolo[3,2-e]indazole-6-carbonyl]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylidene]azanium chloride?

The IUPAC name of [1-amino-3-[[4-[[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-2H-pyrrolo[3,2-e]indazole-6-carbonyl]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylidene]azanium chloride (CID 11017555) is [1-amino-3-[[4-[[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-2H-pyrrolo[3,2-e]indazole-6-carbonyl]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylidene]azanium chloride.

What is the SMILES notation for [1-amino-3-[[4-[[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-2H-pyrrolo[3,2-e]indazole-6-carbonyl]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylidene]azanium chloride?

The canonical SMILES for [1-amino-3-[[4-[[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-2H-pyrrolo[3,2-e]indazole-6-carbonyl]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylidene]azanium chloride is Cc1[nH]nc2c(O)cc3c(c12)C(CCl)CN3C(=O)c1cc(C(=O)Nc2cc(C(=O)NCCC(N)=[NH2+])n(C)c2)n(C)n1.[Cl-].

What is the InChIKey of [1-amino-3-[[4-[[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-2H-pyrrolo[3,2-e]indazole-6-carbonyl]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylidene]azanium chloride?

The InChIKey is CSEAOEPWUGTLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN10O4.ClH/c1-12-21-22-13(9-27)10-37(16(22)8-19(38)23(21)33-32-12)26(41)15-7-18(36(3)34-15)25(40)31-14-6-17(35(2)11-14)24(39)30-5-4-20(28)29;/h6-8,11,13,38H,4-5,9-10H2,1-3H3,(H3,28,29)(H,30,39)(H,31,40)(H,32,33);1H.

What are the key properties of [1-amino-3-[[4-[[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-2H-pyrrolo[3,2-e]indazole-6-carbonyl]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylidene]azanium chloride?

[1-amino-3-[[4-[[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-2H-pyrrolo[3,2-e]indazole-6-carbonyl]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylidene]azanium chloride has a molecular weight of 617.50 g/mol, XLogP of -2.88, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-amino-3-[[4-[[3-[8-(chloromethyl)-4-hydroxy-1-methyl-7,8-dihydro-2H-pyrrolo[3,2-e]indazole-6-carbonyl]-1-methylpyrazole-5-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]propylidene]azanium chloride is sourced from PubChem (CID 11017555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).