tert-butyl N-[[3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carbonyl]amino]carbamate

C33H36N6O5 — CID 170339335

About tert-butyl N-[[3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carbonyl]amino]carbamate

tert-butyl N-[[3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carbonyl]amino]carbamate (PubChem CID 170339335) has the molecular formula C33H36N6O5 and a molecular weight of 596.69 g/mol. Its IUPAC name is tert-butyl N-[[3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carbonyl]amino]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carbonyl]amino]carbamate
• PubChem CID: 170339335
• Molecular Formula: C33H36N6O5
• Molecular Weight: 596.69 g/mol
• Exact Mass: 596.27
• IUPAC Name: tert-butyl N-[[3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carbonyl]amino]carbamate
• SMILES: Cc1cc(C(C)Nc2ccc(C)nc2C(=O)NNC(=O)OC(C)(C)C)c2oc(-c3ccc4nn(C)cc4c3)c(C)c(=O)c2c1
• InChI: InChI=1S/C33H36N6O5/c1-17-13-23(20(4)35-26-11-9-18(2)34-27(26)31(41)36-37-32(42)44-33(5,6)7)30-24(14-17)28(40)19(3)29(43-30)21-10-12-25-22(15-21)16-39(8)38-25/h9-16,20,35H,1-8H3,(H,36,41)(H,37,42)
• InChIKey: AANWZHCPEKLHMZ-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 140.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.69
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carbonyl]amino]carbamate?

The IUPAC name of tert-butyl N-[[3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carbonyl]amino]carbamate (CID 170339335) is tert-butyl N-[[3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carbonyl]amino]carbamate.

What is the SMILES notation for tert-butyl N-[[3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carbonyl]amino]carbamate?

The canonical SMILES for tert-butyl N-[[3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carbonyl]amino]carbamate is Cc1cc(C(C)Nc2ccc(C)nc2C(=O)NNC(=O)OC(C)(C)C)c2oc(-c3ccc4nn(C)cc4c3)c(C)c(=O)c2c1.

What is the InChIKey of tert-butyl N-[[3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carbonyl]amino]carbamate?

The InChIKey is AANWZHCPEKLHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O5/c1-17-13-23(20(4)35-26-11-9-18(2)34-27(26)31(41)36-37-32(42)44-33(5,6)7)30-24(14-17)28(40)19(3)29(43-30)21-10-12-25-22(15-21)16-39(8)38-25/h9-16,20,35H,1-8H3,(H,36,41)(H,37,42).

What are the key properties of tert-butyl N-[[3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carbonyl]amino]carbamate?

tert-butyl N-[[3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carbonyl]amino]carbamate has a molecular weight of 596.69 g/mol, XLogP of 6.01, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-[1-[3,6-dimethyl-2-(2-methylindazol-5-yl)-4-oxochromen-8-yl]ethylamino]-6-methylpyridine-2-carbonyl]amino]carbamate is sourced from PubChem (CID 170339335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).