N-[(3S)-2,6-dioxopiperidin-3-yl]-12-[[(3R)-8-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide

C46H50N6O7 — CID 170728567

About N-[(3S)-2,6-dioxopiperidin-3-yl]-12-[[(3R)-8-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide

N-[(3S)-2,6-dioxopiperidin-3-yl]-12-[[(3R)-8-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide (PubChem CID 170728567) has the molecular formula C46H50N6O7 and a molecular weight of 798.94 g/mol. Its IUPAC name is N-[(3S)-2,6-dioxopiperidin-3-yl]-12-[[(3R)-8-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-2,6-dioxopiperidin-3-yl]-12-[[(3R)-8-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide
• PubChem CID: 170728567
• Molecular Formula: C46H50N6O7
• Molecular Weight: 798.94 g/mol
• Exact Mass: 798.37
• IUPAC Name: N-[(3S)-2,6-dioxopiperidin-3-yl]-12-[[(3R)-8-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide
• SMILES: O=C1CC[C@H](NC(=O)c2ccc3c(n2)OCC2CN(C[C@@H]4COC5(CCN(c6ccc([C@@H]7c8ccc(O)cc8OC[C@@H]7c7ccccc7)cc6)CC5)C4)CCN32)C(=O)N1
• InChI: InChI=1S/C46H50N6O7/c53-34-10-11-35-40(22-34)57-28-36(30-4-2-1-3-5-30)42(35)31-6-8-32(9-7-31)51-18-16-46(17-19-51)23-29(26-59-46)24-50-20-21-52-33(25-50)27-58-45-39(52)14-12-38(48-45)43(55)47-37-13-15-41(54)49-44(37)56/h1-12,14,22,29,33,36-37,42,53H,13,15-21,23-28H2,(H,47,55)(H,49,54,56)/t29-,33?,36-,37+,42-/m1/s1
• InChIKey: JTVVMXJVTIJQEP-DLIJJRDGSA-N
• XLogP: 4.59
• TPSA: 145.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.94
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2,6-dioxopiperidin-3-yl]-12-[[(3R)-8-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide?

The IUPAC name of N-[(3S)-2,6-dioxopiperidin-3-yl]-12-[[(3R)-8-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide (CID 170728567) is N-[(3S)-2,6-dioxopiperidin-3-yl]-12-[[(3R)-8-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide.

What is the SMILES notation for N-[(3S)-2,6-dioxopiperidin-3-yl]-12-[[(3R)-8-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide?

The canonical SMILES for N-[(3S)-2,6-dioxopiperidin-3-yl]-12-[[(3R)-8-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide is O=C1CC[C@H](NC(=O)c2ccc3c(n2)OCC2CN(C[C@@H]4COC5(CCN(c6ccc([C@@H]7c8ccc(O)cc8OC[C@@H]7c7ccccc7)cc6)CC5)C4)CCN32)C(=O)N1.

What is the InChIKey of N-[(3S)-2,6-dioxopiperidin-3-yl]-12-[[(3R)-8-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide?

The InChIKey is JTVVMXJVTIJQEP-DLIJJRDGSA-N. The full InChI is InChI=1S/C46H50N6O7/c53-34-10-11-35-40(22-34)57-28-36(30-4-2-1-3-5-30)42(35)31-6-8-32(9-7-31)51-18-16-46(17-19-51)23-29(26-59-46)24-50-20-21-52-33(25-50)27-58-45-39(52)14-12-38(48-45)43(55)47-37-13-15-41(54)49-44(37)56/h1-12,14,22,29,33,36-37,42,53H,13,15-21,23-28H2,(H,47,55)(H,49,54,56)/t29-,33?,36-,37+,42-/m1/s1.

What are the key properties of N-[(3S)-2,6-dioxopiperidin-3-yl]-12-[[(3R)-8-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide?

N-[(3S)-2,6-dioxopiperidin-3-yl]-12-[[(3R)-8-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide has a molecular weight of 798.94 g/mol, XLogP of 4.59, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-2,6-dioxopiperidin-3-yl]-12-[[(3R)-8-[4-[(3S,4R)-7-hydroxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl]phenyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]methyl]-8-oxa-1,6,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-5-carboxamide is sourced from PubChem (CID 170728567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).