4-[2-[4-[[7-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]phenoxy]-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

C54H55N3O4 — CID 177266282

IUPAC4-[2-[4-[[7-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]phenoxy]-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCC3(CC2)CC(Cc2ccc(Oc4ccc(C(C)(C)O)cc4-c4cn(C)c(=O)c5[nH]ccc45)cc2)C3)cc1)c1ccccc1
InChIInChI=1S/C54H55N3O4/c1-5-45(38-9-7-6-8-10-38)50(40-15-20-43(58)21-16-40)39-13-18-42(19-14-39)57-29-26-54(27-30-57)33-37(34-54)31-36-11-22-44(23-12-36)61-49-24-17-41(53(2,3)60)32-47(49)48-35-56(4)52(59)51-46(48)25-28-55-51/h6-25,28,32,35,37,55,58,60H,5,26-27,29-31,33-34H2,1-4H3/b50-45+
InChIKeyDLTHSKZMYUUWDO-CWVPRGGHSA-N
MW810.05 g/mol
LogP11.87
Rot. Bonds11

About 4-[2-[4-[[7-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]phenoxy]-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one

4-[2-[4-[[7-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]phenoxy]-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (PubChem CID 177266282) has the molecular formula C54H55N3O4 and a molecular weight of 810.05 g/mol. Its IUPAC name is 4-[2-[4-[[7-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]phenoxy]-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name4-[2-[4-[[7-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]phenoxy]-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
PubChem CID177266282
Molecular FormulaC54H55N3O4
Molecular Weight810.05 g/mol
Exact Mass809.42
IUPAC Name4-[2-[4-[[7-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]phenoxy]-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
SMILESCC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCC3(CC2)CC(Cc2ccc(Oc4ccc(C(C)(C)O)cc4-c4cn(C)c(=O)c5[nH]ccc45)cc2)C3)cc1)c1ccccc1
InChIInChI=1S/C54H55N3O4/c1-5-45(38-9-7-6-8-10-38)50(40-15-20-43(58)21-16-40)39-13-18-42(19-14-39)57-29-26-54(27-30-57)33-37(34-54)31-36-11-22-44(23-12-36)61-49-24-17-41(53(2,3)60)32-47(49)48-35-56(4)52(59)51-46(48)25-28-55-51/h6-25,28,32,35,37,55,58,60H,5,26-27,29-31,33-34H2,1-4H3/b50-45+
InChIKeyDLTHSKZMYUUWDO-CWVPRGGHSA-N
XLogP11.87
TPSA90.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.05
LogP ≤ 511.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 4-[2-[4-[[7-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]phenoxy]-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[7-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]phenoxy]-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The IUPAC name of 4-[2-[4-[[7-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]phenoxy]-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one (CID 177266282) is 4-[2-[4-[[7-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]phenoxy]-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one.
What is the SMILES notation for 4-[2-[4-[[7-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]phenoxy]-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The canonical SMILES for 4-[2-[4-[[7-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]phenoxy]-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is CC/C(=C(\c1ccc(O)cc1)c1ccc(N2CCC3(CC2)CC(Cc2ccc(Oc4ccc(C(C)(C)O)cc4-c4cn(C)c(=O)c5[nH]ccc45)cc2)C3)cc1)c1ccccc1.
What is the InChIKey of 4-[2-[4-[[7-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]phenoxy]-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
The InChIKey is DLTHSKZMYUUWDO-CWVPRGGHSA-N. The full InChI is InChI=1S/C54H55N3O4/c1-5-45(38-9-7-6-8-10-38)50(40-15-20-43(58)21-16-40)39-13-18-42(19-14-39)57-29-26-54(27-30-57)33-37(34-54)31-36-11-22-44(23-12-36)61-49-24-17-41(53(2,3)60)32-47(49)48-35-56(4)52(59)51-46(48)25-28-55-51/h6-25,28,32,35,37,55,58,60H,5,26-27,29-31,33-34H2,1-4H3/b50-45+.
What are the key properties of 4-[2-[4-[[7-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]phenoxy]-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one?
4-[2-[4-[[7-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]phenoxy]-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one has a molecular weight of 810.05 g/mol, XLogP of 11.87, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[[7-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]-7-azaspiro[3.5]nonan-2-yl]methyl]phenoxy]-5-(2-hydroxypropan-2-yl)phenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one is sourced from PubChem (CID 177266282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).