(3S)-N-[(3S,5S,6R)-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide

C30H30F3N5O3 — CID 170452099

About (3S)-N-[(3S,5S,6R)-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide

(3S)-N-[(3S,5S,6R)-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide (PubChem CID 170452099) has the molecular formula C30H30F3N5O3 and a molecular weight of 565.60 g/mol. Its IUPAC name is (3S)-N-[(3S,5S,6R)-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(3S,5S,6R)-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
• PubChem CID: 170452099
• Molecular Formula: C30H30F3N5O3
• Molecular Weight: 565.60 g/mol
• Exact Mass: 565.23
• IUPAC Name: (3S)-N-[(3S,5S,6R)-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide
• SMILES: C=C(/C=C\C=C/C)[C@@H]1C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N(CC(F)(F)F)[C@@H]1C
• InChI: InChI=1S/C30H30F3N5O3/c1-4-5-6-8-17(2)21-12-23(27(40)38(18(21)3)16-30(31,32)33)36-26(39)20-11-19-13-29(14-24(19)35-15-20)22-9-7-10-34-25(22)37-28(29)41/h4-11,15,18,21,23H,2,12-14,16H2,1,3H3,(H,36,39)(H,34,37,41)/b5-4-,8-6-/t18-,21+,23+,29+/m1/s1
• InChIKey: ZPZNLMVNSIKQFO-KONMHINSSA-N
• XLogP: 4.05
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.60
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3S,5S,6R)-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide?

The IUPAC name of (3S)-N-[(3S,5S,6R)-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide (CID 170452099) is (3S)-N-[(3S,5S,6R)-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide.

What is the SMILES notation for (3S)-N-[(3S,5S,6R)-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide?

The canonical SMILES for (3S)-N-[(3S,5S,6R)-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide is C=C(/C=C\C=C/C)[C@@H]1C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)N(CC(F)(F)F)[C@@H]1C.

What is the InChIKey of (3S)-N-[(3S,5S,6R)-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide?

The InChIKey is ZPZNLMVNSIKQFO-KONMHINSSA-N. The full InChI is InChI=1S/C30H30F3N5O3/c1-4-5-6-8-17(2)21-12-23(27(40)38(18(21)3)16-30(31,32)33)36-26(39)20-11-19-13-29(14-24(19)35-15-20)22-9-7-10-34-25(22)37-28(29)41/h4-11,15,18,21,23H,2,12-14,16H2,1,3H3,(H,36,39)(H,34,37,41)/b5-4-,8-6-/t18-,21+,23+,29+/m1/s1.

What are the key properties of (3S)-N-[(3S,5S,6R)-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide?

(3S)-N-[(3S,5S,6R)-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide has a molecular weight of 565.60 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(3S,5S,6R)-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)piperidin-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-3'-carboxamide is sourced from PubChem (CID 170452099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).