[5-[4-[[1,3-benzodioxole-5-carbonyl(cyclopentyl)amino]methyl]phenyl]-2-hydroxyphenyl] hydrogen carbonate

C27H25NO7 — CID 67398301

IUPAC[5-[4-[[1,3-benzodioxole-5-carbonyl(cyclopentyl)amino]methyl]phenyl]-2-hydroxyphenyl] hydrogen carbonate
SMILESO=C(O)Oc1cc(-c2ccc(CN(C(=O)c3ccc4c(c3)OCO4)C3CCCC3)cc2)ccc1O
InChIInChI=1S/C27H25NO7/c29-22-11-9-19(13-24(22)35-27(31)32)18-7-5-17(6-8-18)15-28(21-3-1-2-4-21)26(30)20-10-12-23-25(14-20)34-16-33-23/h5-14,21,29H,1-4,15-16H2,(H,31,32)
InChIKeyAZSBCQDTJQFNIJ-UHFFFAOYSA-N
MW475.50 g/mol
LogP5.43
Rot. Bonds6

About [5-[4-[[1,3-benzodioxole-5-carbonyl(cyclopentyl)amino]methyl]phenyl]-2-hydroxyphenyl] hydrogen carbonate

[5-[4-[[1,3-benzodioxole-5-carbonyl(cyclopentyl)amino]methyl]phenyl]-2-hydroxyphenyl] hydrogen carbonate (PubChem CID 67398301) has the molecular formula C27H25NO7 and a molecular weight of 475.50 g/mol. Its IUPAC name is [5-[4-[[1,3-benzodioxole-5-carbonyl(cyclopentyl)amino]methyl]phenyl]-2-hydroxyphenyl] hydrogen carbonate.

Molecular Properties

Compound Name[5-[4-[[1,3-benzodioxole-5-carbonyl(cyclopentyl)amino]methyl]phenyl]-2-hydroxyphenyl] hydrogen carbonate
PubChem CID67398301
Molecular FormulaC27H25NO7
Molecular Weight475.50 g/mol
Exact Mass475.16
IUPAC Name[5-[4-[[1,3-benzodioxole-5-carbonyl(cyclopentyl)amino]methyl]phenyl]-2-hydroxyphenyl] hydrogen carbonate
SMILESO=C(O)Oc1cc(-c2ccc(CN(C(=O)c3ccc4c(c3)OCO4)C3CCCC3)cc2)ccc1O
InChIInChI=1S/C27H25NO7/c29-22-11-9-19(13-24(22)35-27(31)32)18-7-5-17(6-8-18)15-28(21-3-1-2-4-21)26(30)20-10-12-23-25(14-20)34-16-33-23/h5-14,21,29H,1-4,15-16H2,(H,31,32)
InChIKeyAZSBCQDTJQFNIJ-UHFFFAOYSA-N
XLogP5.43
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-4-phenylbenzamide
CID 18281010
4-(aminomethyl)-N-(1,3-benzodioxol-5-ylmethyl)-N-cyclohexylbenzamide
CID 119317902
5-[4-[[1,3-benzodioxole-5-carbonyl(cyclopropylmethyl)amino]methyl]phenyl]-2-hydroxybenzoic acid
CID 59652952
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentylpyridine-4-carboxamide
CID 8894049
N-cyclopropyl-N-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 42319590
N-cyclohexyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 8875131
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropylcyclobutanecarboxamide
CID 42723770
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-3-methoxybenzamide
CID 42723772
N-(1,3-benzodioxol-5-ylmethyl)-4-butyl-N-cyclopropylbenzamide
CID 42723771
N-(1-benzylpiperidin-4-yl)-N-[(3-phenoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 42703386
5-[[1,3-benzodioxole-5-carbonyl(cyclopentyl)amino]methyl]-N-ethyl-1,2-oxazole-3-carboxamide
CID 23768938
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentylquinoline-2-carboxamide
CID 18190249

Frequently Asked Questions

What is the IUPAC name of [5-[4-[[1,3-benzodioxole-5-carbonyl(cyclopentyl)amino]methyl]phenyl]-2-hydroxyphenyl] hydrogen carbonate?
The IUPAC name of [5-[4-[[1,3-benzodioxole-5-carbonyl(cyclopentyl)amino]methyl]phenyl]-2-hydroxyphenyl] hydrogen carbonate (CID 67398301) is [5-[4-[[1,3-benzodioxole-5-carbonyl(cyclopentyl)amino]methyl]phenyl]-2-hydroxyphenyl] hydrogen carbonate.
What is the SMILES notation for [5-[4-[[1,3-benzodioxole-5-carbonyl(cyclopentyl)amino]methyl]phenyl]-2-hydroxyphenyl] hydrogen carbonate?
The canonical SMILES for [5-[4-[[1,3-benzodioxole-5-carbonyl(cyclopentyl)amino]methyl]phenyl]-2-hydroxyphenyl] hydrogen carbonate is O=C(O)Oc1cc(-c2ccc(CN(C(=O)c3ccc4c(c3)OCO4)C3CCCC3)cc2)ccc1O.
What is the InChIKey of [5-[4-[[1,3-benzodioxole-5-carbonyl(cyclopentyl)amino]methyl]phenyl]-2-hydroxyphenyl] hydrogen carbonate?
The InChIKey is AZSBCQDTJQFNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO7/c29-22-11-9-19(13-24(22)35-27(31)32)18-7-5-17(6-8-18)15-28(21-3-1-2-4-21)26(30)20-10-12-23-25(14-20)34-16-33-23/h5-14,21,29H,1-4,15-16H2,(H,31,32).
What are the key properties of [5-[4-[[1,3-benzodioxole-5-carbonyl(cyclopentyl)amino]methyl]phenyl]-2-hydroxyphenyl] hydrogen carbonate?
[5-[4-[[1,3-benzodioxole-5-carbonyl(cyclopentyl)amino]methyl]phenyl]-2-hydroxyphenyl] hydrogen carbonate has a molecular weight of 475.50 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[[1,3-benzodioxole-5-carbonyl(cyclopentyl)amino]methyl]phenyl]-2-hydroxyphenyl] hydrogen carbonate is sourced from PubChem (CID 67398301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).