6-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]-1-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxopyridine-3-carboxylic acid

C31H32N4O6 — CID 167277618

IUPAC6-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]-1-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxopyridine-3-carboxylic acid
SMILESCOCC1CCCN1c1nc2ccc(-n3cc(C(=O)O)c(=O)cc3-c3ccc(N4CC5COCC5C4)cc3)cc2o1
InChIInChI=1S/C31H32N4O6/c1-39-18-24-3-2-10-34(24)31-32-26-9-8-23(11-29(26)41-31)35-15-25(30(37)38)28(36)12-27(35)19-4-6-22(7-5-19)33-13-20-16-40-17-21(20)14-33/h4-9,11-12,15,20-21,24H,2-3,10,13-14,16-18H2,1H3,(H,37,38)
InChIKeyMHPZIHLPPJFDAU-UHFFFAOYSA-N
MW556.62 g/mol
LogP4.04
Rot. Bonds7

About 6-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]-1-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxopyridine-3-carboxylic acid

6-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]-1-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxopyridine-3-carboxylic acid (PubChem CID 167277618) has the molecular formula C31H32N4O6 and a molecular weight of 556.62 g/mol. Its IUPAC name is 6-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]-1-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]-1-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxopyridine-3-carboxylic acid
PubChem CID167277618
Molecular FormulaC31H32N4O6
Molecular Weight556.62 g/mol
Exact Mass556.23
IUPAC Name6-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]-1-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxopyridine-3-carboxylic acid
SMILESCOCC1CCCN1c1nc2ccc(-n3cc(C(=O)O)c(=O)cc3-c3ccc(N4CC5COCC5C4)cc3)cc2o1
InChIInChI=1S/C31H32N4O6/c1-39-18-24-3-2-10-34(24)31-32-26-9-8-23(11-29(26)41-31)35-15-25(30(37)38)28(36)12-27(35)19-4-6-22(7-5-19)33-13-20-16-40-17-21(20)14-33/h4-9,11-12,15,20-21,24H,2-3,10,13-14,16-18H2,1H3,(H,37,38)
InChIKeyMHPZIHLPPJFDAU-UHFFFAOYSA-N
XLogP4.04
TPSA110.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]-1-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxopyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]-1-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 6-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]-1-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxopyridine-3-carboxylic acid (CID 167277618) is 6-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]-1-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]-1-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]-1-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxopyridine-3-carboxylic acid is COCC1CCCN1c1nc2ccc(-n3cc(C(=O)O)c(=O)cc3-c3ccc(N4CC5COCC5C4)cc3)cc2o1.
What is the InChIKey of 6-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]-1-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxopyridine-3-carboxylic acid?
The InChIKey is MHPZIHLPPJFDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O6/c1-39-18-24-3-2-10-34(24)31-32-26-9-8-23(11-29(26)41-31)35-15-25(30(37)38)28(36)12-27(35)19-4-6-22(7-5-19)33-13-20-16-40-17-21(20)14-33/h4-9,11-12,15,20-21,24H,2-3,10,13-14,16-18H2,1H3,(H,37,38).
What are the key properties of 6-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]-1-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxopyridine-3-carboxylic acid?
6-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]-1-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxopyridine-3-carboxylic acid has a molecular weight of 556.62 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)phenyl]-1-[2-[2-(methoxymethyl)pyrrolidin-1-yl]-1,3-benzoxazol-6-yl]-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 167277618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).