5-hydroxy-1-[4-hydroxy-3-[[4-(3-methylbutyl)-1H-pyrrolo[2,3-c]pyrrol-5-yl]methoxy]phenyl]-8-(1-methylcyclopentyl)octan-3-one

C32H46N2O4 — CID 162825881

IUPAC5-hydroxy-1-[4-hydroxy-3-[[4-(3-methylbutyl)-1H-pyrrolo[2,3-c]pyrrol-5-yl]methoxy]phenyl]-8-(1-methylcyclopentyl)octan-3-one
SMILESCC(C)CCc1c2cc[nH]c2cn1COc1cc(CCC(=O)CC(O)CCCC2(C)CCCC2)ccc1O
InChIInChI=1S/C32H46N2O4/c1-23(2)8-12-29-27-14-18-33-28(27)21-34(29)22-38-31-19-24(10-13-30(31)37)9-11-26(36)20-25(35)7-6-17-32(3)15-4-5-16-32/h10,13-14,18-19,21,23,25,33,35,37H,4-9,11-12,15-17,20,22H2,1-3H3
InChIKeyRQWHGLZFRYXBEV-UHFFFAOYSA-N
MW522.73 g/mol
LogP7.30
Rot. Bonds15

About 5-hydroxy-1-[4-hydroxy-3-[[4-(3-methylbutyl)-1H-pyrrolo[2,3-c]pyrrol-5-yl]methoxy]phenyl]-8-(1-methylcyclopentyl)octan-3-one

5-hydroxy-1-[4-hydroxy-3-[[4-(3-methylbutyl)-1H-pyrrolo[2,3-c]pyrrol-5-yl]methoxy]phenyl]-8-(1-methylcyclopentyl)octan-3-one (PubChem CID 162825881) has the molecular formula C32H46N2O4 and a molecular weight of 522.73 g/mol. Its IUPAC name is 5-hydroxy-1-[4-hydroxy-3-[[4-(3-methylbutyl)-1H-pyrrolo[2,3-c]pyrrol-5-yl]methoxy]phenyl]-8-(1-methylcyclopentyl)octan-3-one.

Molecular Properties

Compound Name5-hydroxy-1-[4-hydroxy-3-[[4-(3-methylbutyl)-1H-pyrrolo[2,3-c]pyrrol-5-yl]methoxy]phenyl]-8-(1-methylcyclopentyl)octan-3-one
PubChem CID162825881
Molecular FormulaC32H46N2O4
Molecular Weight522.73 g/mol
Exact Mass522.35
IUPAC Name5-hydroxy-1-[4-hydroxy-3-[[4-(3-methylbutyl)-1H-pyrrolo[2,3-c]pyrrol-5-yl]methoxy]phenyl]-8-(1-methylcyclopentyl)octan-3-one
SMILESCC(C)CCc1c2cc[nH]c2cn1COc1cc(CCC(=O)CC(O)CCCC2(C)CCCC2)ccc1O
InChIInChI=1S/C32H46N2O4/c1-23(2)8-12-29-27-14-18-33-28(27)21-34(29)22-38-31-19-24(10-13-30(31)37)9-11-26(36)20-25(35)7-6-17-32(3)15-4-5-16-32/h10,13-14,18-19,21,23,25,33,35,37H,4-9,11-12,15-17,20,22H2,1-3H3
InChIKeyRQWHGLZFRYXBEV-UHFFFAOYSA-N
XLogP7.30
TPSA87.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.73
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-hydroxy-1-[4-hydroxy-3-[[4-(3-methylbutyl)-1H-pyrrolo[2,3-c]pyrrol-5-yl]methoxy]phenyl]-8-(1-methylcyclopentyl)octan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-1-[4-hydroxy-3-[[4-(3-methylbutyl)-1H-pyrrolo[2,3-c]pyrrol-5-yl]methoxy]phenyl]-8-(1-methylcyclopentyl)octan-3-one?
The IUPAC name of 5-hydroxy-1-[4-hydroxy-3-[[4-(3-methylbutyl)-1H-pyrrolo[2,3-c]pyrrol-5-yl]methoxy]phenyl]-8-(1-methylcyclopentyl)octan-3-one (CID 162825881) is 5-hydroxy-1-[4-hydroxy-3-[[4-(3-methylbutyl)-1H-pyrrolo[2,3-c]pyrrol-5-yl]methoxy]phenyl]-8-(1-methylcyclopentyl)octan-3-one.
What is the SMILES notation for 5-hydroxy-1-[4-hydroxy-3-[[4-(3-methylbutyl)-1H-pyrrolo[2,3-c]pyrrol-5-yl]methoxy]phenyl]-8-(1-methylcyclopentyl)octan-3-one?
The canonical SMILES for 5-hydroxy-1-[4-hydroxy-3-[[4-(3-methylbutyl)-1H-pyrrolo[2,3-c]pyrrol-5-yl]methoxy]phenyl]-8-(1-methylcyclopentyl)octan-3-one is CC(C)CCc1c2cc[nH]c2cn1COc1cc(CCC(=O)CC(O)CCCC2(C)CCCC2)ccc1O.
What is the InChIKey of 5-hydroxy-1-[4-hydroxy-3-[[4-(3-methylbutyl)-1H-pyrrolo[2,3-c]pyrrol-5-yl]methoxy]phenyl]-8-(1-methylcyclopentyl)octan-3-one?
The InChIKey is RQWHGLZFRYXBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N2O4/c1-23(2)8-12-29-27-14-18-33-28(27)21-34(29)22-38-31-19-24(10-13-30(31)37)9-11-26(36)20-25(35)7-6-17-32(3)15-4-5-16-32/h10,13-14,18-19,21,23,25,33,35,37H,4-9,11-12,15-17,20,22H2,1-3H3.
What are the key properties of 5-hydroxy-1-[4-hydroxy-3-[[4-(3-methylbutyl)-1H-pyrrolo[2,3-c]pyrrol-5-yl]methoxy]phenyl]-8-(1-methylcyclopentyl)octan-3-one?
5-hydroxy-1-[4-hydroxy-3-[[4-(3-methylbutyl)-1H-pyrrolo[2,3-c]pyrrol-5-yl]methoxy]phenyl]-8-(1-methylcyclopentyl)octan-3-one has a molecular weight of 522.73 g/mol, XLogP of 7.30, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-1-[4-hydroxy-3-[[4-(3-methylbutyl)-1H-pyrrolo[2,3-c]pyrrol-5-yl]methoxy]phenyl]-8-(1-methylcyclopentyl)octan-3-one is sourced from PubChem (CID 162825881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).