N-[1-[(8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl)amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indene-2-carboxamide

C28H30N4O5 — CID 158163532

About N-[1-[(8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl)amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indene-2-carboxamide

N-[1-[(8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl)amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indene-2-carboxamide (PubChem CID 158163532) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is N-[1-[(8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl)amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl)amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indene-2-carboxamide
• PubChem CID: 158163532
• Molecular Formula: C28H30N4O5
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.22
• IUPAC Name: N-[1-[(8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl)amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indene-2-carboxamide
• SMILES: COc1cccc2c1C=C(C(=O)NC(CC1CC1)C(=O)NC1(C#N)CC3CCC1C1C(=O)NC(=O)C31)C2
• InChI: InChI=1S/C28H30N4O5/c1-37-21-4-2-3-15-10-17(11-18(15)21)24(33)30-20(9-14-5-6-14)25(34)32-28(13-29)12-16-7-8-19(28)23-22(16)26(35)31-27(23)36/h2-4,11,14,16,19-20,22-23H,5-10,12H2,1H3,(H,30,33)(H,32,34)(H,31,35,36)
• InChIKey: FWOFXNBSFLJPFT-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 137.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl)amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indene-2-carboxamide?

The IUPAC name of N-[1-[(8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl)amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indene-2-carboxamide (CID 158163532) is N-[1-[(8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl)amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indene-2-carboxamide.

What is the SMILES notation for N-[1-[(8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl)amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indene-2-carboxamide?

The canonical SMILES for N-[1-[(8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl)amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indene-2-carboxamide is COc1cccc2c1C=C(C(=O)NC(CC1CC1)C(=O)NC1(C#N)CC3CCC1C1C(=O)NC(=O)C31)C2.

What is the InChIKey of N-[1-[(8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl)amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indene-2-carboxamide?

The InChIKey is FWOFXNBSFLJPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-37-21-4-2-3-15-10-17(11-18(15)21)24(33)30-20(9-14-5-6-14)25(34)32-28(13-29)12-16-7-8-19(28)23-22(16)26(35)31-27(23)36/h2-4,11,14,16,19-20,22-23H,5-10,12H2,1H3,(H,30,33)(H,32,34)(H,31,35,36).

What are the key properties of N-[1-[(8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl)amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indene-2-carboxamide?

N-[1-[(8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl)amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indene-2-carboxamide has a molecular weight of 502.57 g/mol, XLogP of 1.62, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(8-cyano-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undecan-8-yl)amino]-3-cyclopropyl-1-oxopropan-2-yl]-4-methoxy-1H-indene-2-carboxamide is sourced from PubChem (CID 158163532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).