tert-butyl 3-[3-[1-[2-(7,8-dihydroxy-2-oxochromen-4-yl)acetyl]piperidin-4-yl]phenyl]propanoate

C29H33NO7 — CID 159350803

IUPACtert-butyl 3-[3-[1-[2-(7,8-dihydroxy-2-oxochromen-4-yl)acetyl]piperidin-4-yl]phenyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1cccc(C2CCN(C(=O)Cc3cc(=O)oc4c(O)c(O)ccc34)CC2)c1
InChIInChI=1S/C29H33NO7/c1-29(2,3)37-25(33)10-7-18-5-4-6-20(15-18)19-11-13-30(14-12-19)24(32)16-21-17-26(34)36-28-22(21)8-9-23(31)27(28)35/h4-6,8-9,15,17,19,31,35H,7,10-14,16H2,1-3H3
InChIKeyLHHKEFQCYIFHBB-UHFFFAOYSA-N
MW507.58 g/mol
LogP4.43
Rot. Bonds6

About tert-butyl 3-[3-[1-[2-(7,8-dihydroxy-2-oxochromen-4-yl)acetyl]piperidin-4-yl]phenyl]propanoate

tert-butyl 3-[3-[1-[2-(7,8-dihydroxy-2-oxochromen-4-yl)acetyl]piperidin-4-yl]phenyl]propanoate (PubChem CID 159350803) has the molecular formula C29H33NO7 and a molecular weight of 507.58 g/mol. Its IUPAC name is tert-butyl 3-[3-[1-[2-(7,8-dihydroxy-2-oxochromen-4-yl)acetyl]piperidin-4-yl]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-[1-[2-(7,8-dihydroxy-2-oxochromen-4-yl)acetyl]piperidin-4-yl]phenyl]propanoate
PubChem CID159350803
Molecular FormulaC29H33NO7
Molecular Weight507.58 g/mol
Exact Mass507.23
IUPAC Nametert-butyl 3-[3-[1-[2-(7,8-dihydroxy-2-oxochromen-4-yl)acetyl]piperidin-4-yl]phenyl]propanoate
SMILESCC(C)(C)OC(=O)CCc1cccc(C2CCN(C(=O)Cc3cc(=O)oc4c(O)c(O)ccc34)CC2)c1
InChIInChI=1S/C29H33NO7/c1-29(2,3)37-25(33)10-7-18-5-4-6-20(15-18)19-11-13-30(14-12-19)24(32)16-21-17-26(34)36-28-22(21)8-9-23(31)27(28)35/h4-6,8-9,15,17,19,31,35H,7,10-14,16H2,1-3H3
InChIKeyLHHKEFQCYIFHBB-UHFFFAOYSA-N
XLogP4.43
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[1-[2-(7,8-dihydroxy-2-oxochromen-4-yl)acetyl]piperidin-4-yl]phenyl]propanoate?
The IUPAC name of tert-butyl 3-[3-[1-[2-(7,8-dihydroxy-2-oxochromen-4-yl)acetyl]piperidin-4-yl]phenyl]propanoate (CID 159350803) is tert-butyl 3-[3-[1-[2-(7,8-dihydroxy-2-oxochromen-4-yl)acetyl]piperidin-4-yl]phenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[3-[1-[2-(7,8-dihydroxy-2-oxochromen-4-yl)acetyl]piperidin-4-yl]phenyl]propanoate?
The canonical SMILES for tert-butyl 3-[3-[1-[2-(7,8-dihydroxy-2-oxochromen-4-yl)acetyl]piperidin-4-yl]phenyl]propanoate is CC(C)(C)OC(=O)CCc1cccc(C2CCN(C(=O)Cc3cc(=O)oc4c(O)c(O)ccc34)CC2)c1.
What is the InChIKey of tert-butyl 3-[3-[1-[2-(7,8-dihydroxy-2-oxochromen-4-yl)acetyl]piperidin-4-yl]phenyl]propanoate?
The InChIKey is LHHKEFQCYIFHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO7/c1-29(2,3)37-25(33)10-7-18-5-4-6-20(15-18)19-11-13-30(14-12-19)24(32)16-21-17-26(34)36-28-22(21)8-9-23(31)27(28)35/h4-6,8-9,15,17,19,31,35H,7,10-14,16H2,1-3H3.
What are the key properties of tert-butyl 3-[3-[1-[2-(7,8-dihydroxy-2-oxochromen-4-yl)acetyl]piperidin-4-yl]phenyl]propanoate?
tert-butyl 3-[3-[1-[2-(7,8-dihydroxy-2-oxochromen-4-yl)acetyl]piperidin-4-yl]phenyl]propanoate has a molecular weight of 507.58 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[1-[2-(7,8-dihydroxy-2-oxochromen-4-yl)acetyl]piperidin-4-yl]phenyl]propanoate is sourced from PubChem (CID 159350803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).