1-(cyclopropylmethyl)-N-[3-[1-[4-[1-(cyclopropylmethyl)-3-[2-(dimethylamino)ethyl-[(3-methoxyphenyl)methyl]carbamoyl]-2H-indazol-1-ium-6-yl]pyrazol-1-yl]propan-2-ylcarbamoyl]phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indazole-3-carboxamide

C55H58N13O4+ — CID 123179112

About 1-(cyclopropylmethyl)-N-[3-[1-[4-[1-(cyclopropylmethyl)-3-[2-(dimethylamino)ethyl-[(3-methoxyphenyl)methyl]carbamoyl]-2H-indazol-1-ium-6-yl]pyrazol-1-yl]propan-2-ylcarbamoyl]phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indazole-3-carboxamide

1-(cyclopropylmethyl)-N-[3-[1-[4-[1-(cyclopropylmethyl)-3-[2-(dimethylamino)ethyl-[(3-methoxyphenyl)methyl]carbamoyl]-2H-indazol-1-ium-6-yl]pyrazol-1-yl]propan-2-ylcarbamoyl]phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indazole-3-carboxamide (PubChem CID 123179112) has the molecular formula C55H58N13O4+ and a molecular weight of 965.16 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-N-[3-[1-[4-[1-(cyclopropylmethyl)-3-[2-(dimethylamino)ethyl-[(3-methoxyphenyl)methyl]carbamoyl]-2H-indazol-1-ium-6-yl]pyrazol-1-yl]propan-2-ylcarbamoyl]phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-(cyclopropylmethyl)-N-[3-[1-[4-[1-(cyclopropylmethyl)-3-[2-(dimethylamino)ethyl-[(3-methoxyphenyl)methyl]carbamoyl]-2H-indazol-1-ium-6-yl]pyrazol-1-yl]propan-2-ylcarbamoyl]phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indazole-3-carboxamide
• PubChem CID: 123179112
• Molecular Formula: C55H58N13O4+
• Molecular Weight: 965.16 g/mol
• Exact Mass: 964.47
• IUPAC Name: 1-(cyclopropylmethyl)-N-[3-[1-[4-[1-(cyclopropylmethyl)-3-[2-(dimethylamino)ethyl-[(3-methoxyphenyl)methyl]carbamoyl]-2H-indazol-1-ium-6-yl]pyrazol-1-yl]propan-2-ylcarbamoyl]phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indazole-3-carboxamide
• SMILES: COc1cccc(CN(CCN(C)C)C(=O)c2[nH][n+](CC3CC3)c3cc(-c4cnn(CC(C)NC(=O)c5cccc(NC(=O)c6nn(CC7CC7)c7cc(-c8ncnc9[nH]ccc89)ccc67)c5)c4)ccc23)c1
• InChI: InChI=1S/C55H57N13O4/c1-34(60-53(69)40-8-6-9-42(24-40)61-54(70)50-44-18-16-39(26-48(44)67(62-50)30-35-11-12-35)49-46-19-20-56-52(46)58-33-57-49)28-66-32-41(27-59-66)38-15-17-45-47(25-38)68(31-36-13-14-36)63-51(45)55(71)65(22-21-64(2)3)29-37-7-5-10-43(23-37)72-4/h5-10,15-20,23-27,32-36H,11-14,21-22,28-31H2,1-4H3,(H3,56,57,58,60,61,62,69,70)/p+1
• InChIKey: DTJXHADMTGJHSP-UHFFFAOYSA-O
• XLogP: 7.71
• TPSA: 187.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.16
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-N-[3-[1-[4-[1-(cyclopropylmethyl)-3-[2-(dimethylamino)ethyl-[(3-methoxyphenyl)methyl]carbamoyl]-2H-indazol-1-ium-6-yl]pyrazol-1-yl]propan-2-ylcarbamoyl]phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indazole-3-carboxamide?

The IUPAC name of 1-(cyclopropylmethyl)-N-[3-[1-[4-[1-(cyclopropylmethyl)-3-[2-(dimethylamino)ethyl-[(3-methoxyphenyl)methyl]carbamoyl]-2H-indazol-1-ium-6-yl]pyrazol-1-yl]propan-2-ylcarbamoyl]phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indazole-3-carboxamide (CID 123179112) is 1-(cyclopropylmethyl)-N-[3-[1-[4-[1-(cyclopropylmethyl)-3-[2-(dimethylamino)ethyl-[(3-methoxyphenyl)methyl]carbamoyl]-2H-indazol-1-ium-6-yl]pyrazol-1-yl]propan-2-ylcarbamoyl]phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indazole-3-carboxamide.

What is the SMILES notation for 1-(cyclopropylmethyl)-N-[3-[1-[4-[1-(cyclopropylmethyl)-3-[2-(dimethylamino)ethyl-[(3-methoxyphenyl)methyl]carbamoyl]-2H-indazol-1-ium-6-yl]pyrazol-1-yl]propan-2-ylcarbamoyl]phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indazole-3-carboxamide?

The canonical SMILES for 1-(cyclopropylmethyl)-N-[3-[1-[4-[1-(cyclopropylmethyl)-3-[2-(dimethylamino)ethyl-[(3-methoxyphenyl)methyl]carbamoyl]-2H-indazol-1-ium-6-yl]pyrazol-1-yl]propan-2-ylcarbamoyl]phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indazole-3-carboxamide is COc1cccc(CN(CCN(C)C)C(=O)c2[nH][n+](CC3CC3)c3cc(-c4cnn(CC(C)NC(=O)c5cccc(NC(=O)c6nn(CC7CC7)c7cc(-c8ncnc9[nH]ccc89)ccc67)c5)c4)ccc23)c1.

What is the InChIKey of 1-(cyclopropylmethyl)-N-[3-[1-[4-[1-(cyclopropylmethyl)-3-[2-(dimethylamino)ethyl-[(3-methoxyphenyl)methyl]carbamoyl]-2H-indazol-1-ium-6-yl]pyrazol-1-yl]propan-2-ylcarbamoyl]phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indazole-3-carboxamide?

The InChIKey is DTJXHADMTGJHSP-UHFFFAOYSA-O. The full InChI is InChI=1S/C55H57N13O4/c1-34(60-53(69)40-8-6-9-42(24-40)61-54(70)50-44-18-16-39(26-48(44)67(62-50)30-35-11-12-35)49-46-19-20-56-52(46)58-33-57-49)28-66-32-41(27-59-66)38-15-17-45-47(25-38)68(31-36-13-14-36)63-51(45)55(71)65(22-21-64(2)3)29-37-7-5-10-43(23-37)72-4/h5-10,15-20,23-27,32-36H,11-14,21-22,28-31H2,1-4H3,(H3,56,57,58,60,61,62,69,70)/p+1.

What are the key properties of 1-(cyclopropylmethyl)-N-[3-[1-[4-[1-(cyclopropylmethyl)-3-[2-(dimethylamino)ethyl-[(3-methoxyphenyl)methyl]carbamoyl]-2H-indazol-1-ium-6-yl]pyrazol-1-yl]propan-2-ylcarbamoyl]phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indazole-3-carboxamide?

1-(cyclopropylmethyl)-N-[3-[1-[4-[1-(cyclopropylmethyl)-3-[2-(dimethylamino)ethyl-[(3-methoxyphenyl)methyl]carbamoyl]-2H-indazol-1-ium-6-yl]pyrazol-1-yl]propan-2-ylcarbamoyl]phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indazole-3-carboxamide has a molecular weight of 965.16 g/mol, XLogP of 7.71, 19 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclopropylmethyl)-N-[3-[1-[4-[1-(cyclopropylmethyl)-3-[2-(dimethylamino)ethyl-[(3-methoxyphenyl)methyl]carbamoyl]-2H-indazol-1-ium-6-yl]pyrazol-1-yl]propan-2-ylcarbamoyl]phenyl]-6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)indazole-3-carboxamide is sourced from PubChem (CID 123179112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).