8-[(2S,4S)-4-(1-acetylindol-3-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C37H38N4O6 — CID 6670550

IUPAC8-[(2S,4S)-4-(1-acetylindol-3-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCC(=O)n1cc([C@@H]2C=C(C(=O)N3CCC4(CC3)C(=O)NCN4c3ccccc3)O[C@H](OCc3ccc(CO)cc3)C2)c2ccccc21
InChIInChI=1S/C37H38N4O6/c1-25(43)40-21-31(30-9-5-6-10-32(30)40)28-19-33(47-34(20-28)46-23-27-13-11-26(22-42)12-14-27)35(44)39-17-15-37(16-18-39)36(45)38-24-41(37)29-7-3-2-4-8-29/h2-14,19,21,28,34,42H,15-18,20,22-24H2,1H3,(H,38,45)/t28-,34+/m1/s1
InChIKeyDQWHKBXAKLJVNT-MYVCOICNSA-N
MW634.73 g/mol
LogP4.68
Rot. Bonds7

About 8-[(2S,4S)-4-(1-acetylindol-3-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[(2S,4S)-4-(1-acetylindol-3-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 6670550) has the molecular formula C37H38N4O6 and a molecular weight of 634.73 g/mol. Its IUPAC name is 8-[(2S,4S)-4-(1-acetylindol-3-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[(2S,4S)-4-(1-acetylindol-3-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID6670550
Molecular FormulaC37H38N4O6
Molecular Weight634.73 g/mol
Exact Mass634.28
IUPAC Name8-[(2S,4S)-4-(1-acetylindol-3-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCC(=O)n1cc([C@@H]2C=C(C(=O)N3CCC4(CC3)C(=O)NCN4c3ccccc3)O[C@H](OCc3ccc(CO)cc3)C2)c2ccccc21
InChIInChI=1S/C37H38N4O6/c1-25(43)40-21-31(30-9-5-6-10-32(30)40)28-19-33(47-34(20-28)46-23-27-13-11-26(22-42)12-14-27)35(44)39-17-15-37(16-18-39)36(45)38-24-41(37)29-7-3-2-4-8-29/h2-14,19,21,28,34,42H,15-18,20,22-24H2,1H3,(H,38,45)/t28-,34+/m1/s1
InChIKeyDQWHKBXAKLJVNT-MYVCOICNSA-N
XLogP4.68
TPSA113.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.73
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 8-[(2S,4S)-4-(1-acetylindol-3-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S,4S)-4-(1-acetylindol-3-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[(2S,4S)-4-(1-acetylindol-3-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 6670550) is 8-[(2S,4S)-4-(1-acetylindol-3-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[(2S,4S)-4-(1-acetylindol-3-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[(2S,4S)-4-(1-acetylindol-3-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is CC(=O)n1cc([C@@H]2C=C(C(=O)N3CCC4(CC3)C(=O)NCN4c3ccccc3)O[C@H](OCc3ccc(CO)cc3)C2)c2ccccc21.
What is the InChIKey of 8-[(2S,4S)-4-(1-acetylindol-3-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is DQWHKBXAKLJVNT-MYVCOICNSA-N. The full InChI is InChI=1S/C37H38N4O6/c1-25(43)40-21-31(30-9-5-6-10-32(30)40)28-19-33(47-34(20-28)46-23-27-13-11-26(22-42)12-14-27)35(44)39-17-15-37(16-18-39)36(45)38-24-41(37)29-7-3-2-4-8-29/h2-14,19,21,28,34,42H,15-18,20,22-24H2,1H3,(H,38,45)/t28-,34+/m1/s1.
What are the key properties of 8-[(2S,4S)-4-(1-acetylindol-3-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-[(2S,4S)-4-(1-acetylindol-3-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 634.73 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S,4S)-4-(1-acetylindol-3-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 6670550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).