5-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide

C26H38ClN7O3 — CID 169376307

About 5-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide

5-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide (PubChem CID 169376307) has the molecular formula C26H38ClN7O3 and a molecular weight of 532.09 g/mol. Its IUPAC name is 5-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
• PubChem CID: 169376307
• Molecular Formula: C26H38ClN7O3
• Molecular Weight: 532.09 g/mol
• Exact Mass: 531.27
• IUPAC Name: 5-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
• SMILES: COCCCN1CCC(NC(=O)c2cc(Cl)c(N3C(N)=NC(N)=NC34CCCCC4)c3c2OCC3)CC1
• InChI: InChI=1S/C26H38ClN7O3/c1-36-14-5-11-33-12-6-17(7-13-33)30-23(35)19-16-20(27)21(18-8-15-37-22(18)19)34-25(29)31-24(28)32-26(34)9-3-2-4-10-26/h16-17H,2-15H2,1H3,(H,30,35)(H4,28,29,31,32)
• InChIKey: LIBHGVPBFDXJRP-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 130.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.09
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?

The IUPAC name of 5-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide (CID 169376307) is 5-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide.

What is the SMILES notation for 5-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?

The canonical SMILES for 5-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide is COCCCN1CCC(NC(=O)c2cc(Cl)c(N3C(N)=NC(N)=NC34CCCCC4)c3c2OCC3)CC1.

What is the InChIKey of 5-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?

The InChIKey is LIBHGVPBFDXJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38ClN7O3/c1-36-14-5-11-33-12-6-17(7-13-33)30-23(35)19-16-20(27)21(18-8-15-37-22(18)19)34-25(29)31-24(28)32-26(34)9-3-2-4-10-26/h16-17H,2-15H2,1H3,(H,30,35)(H4,28,29,31,32).

What are the key properties of 5-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide?

5-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide has a molecular weight of 532.09 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide is sourced from PubChem (CID 169376307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).