acetylene;4-(3,3-dimethylpiperazin-1-yl)-N-(6-ethylimino-1,4-dimethyl-3-pyridinyl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxamide;propane

C28H43N7O — CID 177040927

About acetylene;4-(3,3-dimethylpiperazin-1-yl)-N-(6-ethylimino-1,4-dimethyl-3-pyridinyl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxamide;propane

acetylene;4-(3,3-dimethylpiperazin-1-yl)-N-(6-ethylimino-1,4-dimethyl-3-pyridinyl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxamide;propane (PubChem CID 177040927) has the molecular formula C28H43N7O and a molecular weight of 493.70 g/mol. Its IUPAC name is acetylene;4-(3,3-dimethylpiperazin-1-yl)-N-(6-ethylimino-1,4-dimethyl-3-pyridinyl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxamide;propane.

Molecular Properties

• Compound Name: acetylene;4-(3,3-dimethylpiperazin-1-yl)-N-(6-ethylimino-1,4-dimethyl-3-pyridinyl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxamide;propane
• PubChem CID: 177040927
• Molecular Formula: C28H43N7O
• Molecular Weight: 493.70 g/mol
• Exact Mass: 493.35
• IUPAC Name: acetylene;4-(3,3-dimethylpiperazin-1-yl)-N-(6-ethylimino-1,4-dimethyl-3-pyridinyl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxamide;propane
• SMILES: C#C.CC/N=c1\cc(C)c(NC(=O)N2CCc3c(N4CCNC(C)(C)C4)ccnc32)cn1C.CCC
• InChI: InChI=1S/C23H33N7O.C3H8.C2H2/c1-6-24-20-13-16(2)18(14-28(20)5)27-22(31)30-11-8-17-19(7-9-25-21(17)30)29-12-10-26-23(3,4)15-29;1-3-2;1-2/h7,9,13-14,26H,6,8,10-12,15H2,1-5H3,(H,27,31);3H2,1-2H3;1-2H/b24-20+
• InChIKey: QDLGPQPRVKFZIC-CNJXWVOHSA-N
• XLogP: 4.10
• TPSA: 77.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.70
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;4-(3,3-dimethylpiperazin-1-yl)-N-(6-ethylimino-1,4-dimethyl-3-pyridinyl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxamide;propane?

The IUPAC name of acetylene;4-(3,3-dimethylpiperazin-1-yl)-N-(6-ethylimino-1,4-dimethyl-3-pyridinyl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxamide;propane (CID 177040927) is acetylene;4-(3,3-dimethylpiperazin-1-yl)-N-(6-ethylimino-1,4-dimethyl-3-pyridinyl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxamide;propane.

What is the SMILES notation for acetylene;4-(3,3-dimethylpiperazin-1-yl)-N-(6-ethylimino-1,4-dimethyl-3-pyridinyl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxamide;propane?

The canonical SMILES for acetylene;4-(3,3-dimethylpiperazin-1-yl)-N-(6-ethylimino-1,4-dimethyl-3-pyridinyl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxamide;propane is C#C.CC/N=c1\cc(C)c(NC(=O)N2CCc3c(N4CCNC(C)(C)C4)ccnc32)cn1C.CCC.

What is the InChIKey of acetylene;4-(3,3-dimethylpiperazin-1-yl)-N-(6-ethylimino-1,4-dimethyl-3-pyridinyl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxamide;propane?

The InChIKey is QDLGPQPRVKFZIC-CNJXWVOHSA-N. The full InChI is InChI=1S/C23H33N7O.C3H8.C2H2/c1-6-24-20-13-16(2)18(14-28(20)5)27-22(31)30-11-8-17-19(7-9-25-21(17)30)29-12-10-26-23(3,4)15-29;1-3-2;1-2/h7,9,13-14,26H,6,8,10-12,15H2,1-5H3,(H,27,31);3H2,1-2H3;1-2H/b24-20+;;.

What are the key properties of acetylene;4-(3,3-dimethylpiperazin-1-yl)-N-(6-ethylimino-1,4-dimethyl-3-pyridinyl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxamide;propane?

acetylene;4-(3,3-dimethylpiperazin-1-yl)-N-(6-ethylimino-1,4-dimethyl-3-pyridinyl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxamide;propane has a molecular weight of 493.70 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;4-(3,3-dimethylpiperazin-1-yl)-N-(6-ethylimino-1,4-dimethyl-3-pyridinyl)-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxamide;propane is sourced from PubChem (CID 177040927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).