2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-isocyanopiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-isocyanopiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-isocyanopiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide (PubChem CID 163507642) has the molecular formula C29H36N6O3S and a molecular weight of 548.71 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-isocyanopiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide.

Molecular Properties

Compound Name	2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-isocyanopiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide
PubChem CID	163507642
Molecular Formula	C29H36N6O3S
Molecular Weight	548.71 g/mol
Exact Mass	548.26
IUPAC Name	2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-isocyanopiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide
SMILES	[C-]#[N+]C1CCN(c2cccc(NC(=O)c3ccc(NS(=O)(=O)C4(C)CC4)cc3N3CCC4(CC3)CC4)n2)CC1
InChI	InChI=1S/C29H36N6O3S/c1-28(10-11-28)39(37,38)33-22-6-7-23(24(20-22)34-18-14-29(12-13-29)15-19-34)27(36)32-25-4-3-5-26(31-25)35-16-8-21(30-2)9-17-35/h3-7,20-21,33H,8-19H2,1H3,(H,31,32,36)
InChIKey	CZWMWLCKYLXYSD-UHFFFAOYSA-N
XLogP	4.90
TPSA	99.00 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.71
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-isocyanopiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide?

The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-isocyanopiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide (CID 163507642) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-isocyanopiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide.

What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-isocyanopiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide?

The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-isocyanopiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide is [C-]#[N+]C1CCN(c2cccc(NC(=O)c3ccc(NS(=O)(=O)C4(C)CC4)cc3N3CCC4(CC3)CC4)n2)CC1.

What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-isocyanopiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide?

The InChIKey is CZWMWLCKYLXYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O3S/c1-28(10-11-28)39(37,38)33-22-6-7-23(24(20-22)34-18-14-29(12-13-29)15-19-34)27(36)32-25-4-3-5-26(31-25)35-16-8-21(30-2)9-17-35/h3-7,20-21,33H,8-19H2,1H3,(H,31,32,36).

What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-isocyanopiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide?

2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-isocyanopiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide has a molecular weight of 548.71 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[6-(4-isocyanopiperidin-1-yl)-2-pyridinyl]-4-[(1-methylcyclopropyl)sulfonylamino]benzamide is sourced from PubChem (CID 163507642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).