N-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide

C46H42N4O8 — CID 6681405

IUPACN-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
SMILESO=C(Nc1cccc(C2O[C@H](CN3CCC4(CC3)C(=O)NCN4c3ccccc3)[C@@H](c3ccccc3)[C@H](c3ccc(CO)cc3)O2)c1)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C46H42N4O8/c51-27-29-14-16-31(17-15-29)40-39(30-8-3-1-4-9-30)38(26-49-22-20-46(21-23-49)45(55)47-28-50(46)35-12-5-2-6-13-35)56-44(57-40)33-10-7-11-34(24-33)48-41(52)32-18-19-36-37(25-32)43(54)58-42(36)53/h1-19,24-25,38-40,44,51H,20-23,26-28H2,(H,47,55)(H,48,52)/t38-,39-,40+,44?/m1/s1
InChIKeyWJWXVBVDYVLYPR-PDHUZSKWSA-N
MW778.86 g/mol
LogP6.11
Rot. Bonds9

About N-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide

N-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide (PubChem CID 6681405) has the molecular formula C46H42N4O8 and a molecular weight of 778.86 g/mol. Its IUPAC name is N-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide.

Molecular Properties

Compound NameN-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
PubChem CID6681405
Molecular FormulaC46H42N4O8
Molecular Weight778.86 g/mol
Exact Mass778.30
IUPAC NameN-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
SMILESO=C(Nc1cccc(C2O[C@H](CN3CCC4(CC3)C(=O)NCN4c3ccccc3)[C@@H](c3ccccc3)[C@H](c3ccc(CO)cc3)O2)c1)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C46H42N4O8/c51-27-29-14-16-31(17-15-29)40-39(30-8-3-1-4-9-30)38(26-49-22-20-46(21-23-49)45(55)47-28-50(46)35-12-5-2-6-13-35)56-44(57-40)33-10-7-11-34(24-33)48-41(52)32-18-19-36-37(25-32)43(54)58-42(36)53/h1-19,24-25,38-40,44,51H,20-23,26-28H2,(H,47,55)(H,48,52)/t38-,39-,40+,44?/m1/s1
InChIKeyWJWXVBVDYVLYPR-PDHUZSKWSA-N
XLogP6.11
TPSA146.74 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.86
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide with MolForge

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Related Compounds

[(2S)-1-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]anilino]-1-oxopropan-2-yl] acetate
CID 6681402
N-[3-[(4S,5R,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-methyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
CID 6680514
N-[[4-[(4S,5S,6R)-4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide
CID 6680844
N-[[4-[4-(azocan-1-ylmethyl)-6-[4-(hydroxymethyl)phenyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]methyl]-1,3-dioxo-2-benzofuran-5-carboxamide
CID 5020485
1-[3-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]-3-(3-oxo-1-phenylbutan-2-yl)urea
CID 4181045
2-[3-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]isoindole-1,3-dione
CID 6692567
1-benzyl-3-[4-[4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]urea
CID 4092269
N-[[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]acetamide
CID 6692587
1-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
CID 6703585
1-[4-[(2R,4S,5S,6R)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]-3-(4-phenoxyphenyl)urea
CID 6706137
N-[3-[(4R,6S)-4-[4-(hydroxymethyl)phenyl]-6-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide
CID 6680107
1-ethyl-3-[[4-[(4R,5R,6S)-4-[4-(hydroxymethyl)phenyl]-5-methyl-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-1,3-dioxan-2-yl]phenyl]methyl]urea
CID 6680411

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?
The IUPAC name of N-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide (CID 6681405) is N-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide.
What is the SMILES notation for N-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?
The canonical SMILES for N-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide is O=C(Nc1cccc(C2O[C@H](CN3CCC4(CC3)C(=O)NCN4c3ccccc3)[C@@H](c3ccccc3)[C@H](c3ccc(CO)cc3)O2)c1)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of N-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?
The InChIKey is WJWXVBVDYVLYPR-PDHUZSKWSA-N. The full InChI is InChI=1S/C46H42N4O8/c51-27-29-14-16-31(17-15-29)40-39(30-8-3-1-4-9-30)38(26-49-22-20-46(21-23-49)45(55)47-28-50(46)35-12-5-2-6-13-35)56-44(57-40)33-10-7-11-34(24-33)48-41(52)32-18-19-36-37(25-32)43(54)58-42(36)53/h1-19,24-25,38-40,44,51H,20-23,26-28H2,(H,47,55)(H,48,52)/t38-,39-,40+,44?/m1/s1.
What are the key properties of N-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide?
N-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide has a molecular weight of 778.86 g/mol, XLogP of 6.11, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4R,5S,6S)-4-[4-(hydroxymethyl)phenyl]-6-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]-5-phenyl-1,3-dioxan-2-yl]phenyl]-1,3-dioxo-2-benzofuran-5-carboxamide is sourced from PubChem (CID 6681405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).