N-[(2R,5S)-5-cyano-1-cyclopropyl-3-oxo-6-[(3S)-2-oxopiperidin-3-yl]hexan-2-yl]-4-methoxy-1H-indene-2-carboxamide

C26H31N3O4 — CID 163531371

About N-[(2R,5S)-5-cyano-1-cyclopropyl-3-oxo-6-[(3S)-2-oxopiperidin-3-yl]hexan-2-yl]-4-methoxy-1H-indene-2-carboxamide

N-[(2R,5S)-5-cyano-1-cyclopropyl-3-oxo-6-[(3S)-2-oxopiperidin-3-yl]hexan-2-yl]-4-methoxy-1H-indene-2-carboxamide (PubChem CID 163531371) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is N-[(2R,5S)-5-cyano-1-cyclopropyl-3-oxo-6-[(3S)-2-oxopiperidin-3-yl]hexan-2-yl]-4-methoxy-1H-indene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,5S)-5-cyano-1-cyclopropyl-3-oxo-6-[(3S)-2-oxopiperidin-3-yl]hexan-2-yl]-4-methoxy-1H-indene-2-carboxamide
• PubChem CID: 163531371
• Molecular Formula: C26H31N3O4
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.23
• IUPAC Name: N-[(2R,5S)-5-cyano-1-cyclopropyl-3-oxo-6-[(3S)-2-oxopiperidin-3-yl]hexan-2-yl]-4-methoxy-1H-indene-2-carboxamide
• SMILES: COc1cccc2c1C=C(C(=O)N[C@H](CC1CC1)C(=O)C[C@@H](C#N)C[C@@H]1CCCNC1=O)C2
• InChI: InChI=1S/C26H31N3O4/c1-33-24-6-2-4-18-13-20(14-21(18)24)26(32)29-22(11-16-7-8-16)23(30)12-17(15-27)10-19-5-3-9-28-25(19)31/h2,4,6,14,16-17,19,22H,3,5,7-13H2,1H3,(H,28,31)(H,29,32)/t17-,19-,22+/m0/s1
• InChIKey: VWDVVDFNILDIJJ-LQBOVUBWSA-N
• XLogP: 2.93
• TPSA: 108.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R,5S)-5-cyano-1-cyclopropyl-3-oxo-6-[(3S)-2-oxopiperidin-3-yl]hexan-2-yl]-4-methoxy-1H-indene-2-carboxamide?

The IUPAC name of N-[(2R,5S)-5-cyano-1-cyclopropyl-3-oxo-6-[(3S)-2-oxopiperidin-3-yl]hexan-2-yl]-4-methoxy-1H-indene-2-carboxamide (CID 163531371) is N-[(2R,5S)-5-cyano-1-cyclopropyl-3-oxo-6-[(3S)-2-oxopiperidin-3-yl]hexan-2-yl]-4-methoxy-1H-indene-2-carboxamide.

What is the SMILES notation for N-[(2R,5S)-5-cyano-1-cyclopropyl-3-oxo-6-[(3S)-2-oxopiperidin-3-yl]hexan-2-yl]-4-methoxy-1H-indene-2-carboxamide?

The canonical SMILES for N-[(2R,5S)-5-cyano-1-cyclopropyl-3-oxo-6-[(3S)-2-oxopiperidin-3-yl]hexan-2-yl]-4-methoxy-1H-indene-2-carboxamide is COc1cccc2c1C=C(C(=O)N[C@H](CC1CC1)C(=O)C[C@@H](C#N)C[C@@H]1CCCNC1=O)C2.

What is the InChIKey of N-[(2R,5S)-5-cyano-1-cyclopropyl-3-oxo-6-[(3S)-2-oxopiperidin-3-yl]hexan-2-yl]-4-methoxy-1H-indene-2-carboxamide?

The InChIKey is VWDVVDFNILDIJJ-LQBOVUBWSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-33-24-6-2-4-18-13-20(14-21(18)24)26(32)29-22(11-16-7-8-16)23(30)12-17(15-27)10-19-5-3-9-28-25(19)31/h2,4,6,14,16-17,19,22H,3,5,7-13H2,1H3,(H,28,31)(H,29,32)/t17-,19-,22+/m0/s1.

What are the key properties of N-[(2R,5S)-5-cyano-1-cyclopropyl-3-oxo-6-[(3S)-2-oxopiperidin-3-yl]hexan-2-yl]-4-methoxy-1H-indene-2-carboxamide?

N-[(2R,5S)-5-cyano-1-cyclopropyl-3-oxo-6-[(3S)-2-oxopiperidin-3-yl]hexan-2-yl]-4-methoxy-1H-indene-2-carboxamide has a molecular weight of 449.55 g/mol, XLogP of 2.93, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,5S)-5-cyano-1-cyclopropyl-3-oxo-6-[(3S)-2-oxopiperidin-3-yl]hexan-2-yl]-4-methoxy-1H-indene-2-carboxamide is sourced from PubChem (CID 163531371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).