tert-butyl 5-[6-[3-[ethyl(hydroxy)carbamoyl]-4-methoxyphenyl]-9-(oxan-2-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate

C31H39N7O6 — CID 89287964

IUPACtert-butyl 5-[6-[3-[ethyl(hydroxy)carbamoyl]-4-methoxyphenyl]-9-(oxan-2-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
SMILESCCN(O)C(=O)c1cc(-c2nc(N3C=C4CN(C(=O)OC(C)(C)C)CC4C3)nc3c2ncn3C2CCCCO2)ccc1OC
InChIInChI=1S/C31H39N7O6/c1-6-38(41)28(39)22-13-19(10-11-23(22)42-5)25-26-27(37(18-32-26)24-9-7-8-12-43-24)34-29(33-25)35-14-20-16-36(17-21(20)15-35)30(40)44-31(2,3)4/h10-11,13-14,18,21,24,41H,6-9,12,15-17H2,1-5H3
InChIKeyJVEMWPFTIWPXAC-UHFFFAOYSA-N
MW605.70 g/mol
LogP4.62
Rot. Bonds6

About tert-butyl 5-[6-[3-[ethyl(hydroxy)carbamoyl]-4-methoxyphenyl]-9-(oxan-2-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate

tert-butyl 5-[6-[3-[ethyl(hydroxy)carbamoyl]-4-methoxyphenyl]-9-(oxan-2-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate (PubChem CID 89287964) has the molecular formula C31H39N7O6 and a molecular weight of 605.70 g/mol. Its IUPAC name is tert-butyl 5-[6-[3-[ethyl(hydroxy)carbamoyl]-4-methoxyphenyl]-9-(oxan-2-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[6-[3-[ethyl(hydroxy)carbamoyl]-4-methoxyphenyl]-9-(oxan-2-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
PubChem CID89287964
Molecular FormulaC31H39N7O6
Molecular Weight605.70 g/mol
Exact Mass605.30
IUPAC Nametert-butyl 5-[6-[3-[ethyl(hydroxy)carbamoyl]-4-methoxyphenyl]-9-(oxan-2-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
SMILESCCN(O)C(=O)c1cc(-c2nc(N3C=C4CN(C(=O)OC(C)(C)C)CC4C3)nc3c2ncn3C2CCCCO2)ccc1OC
InChIInChI=1S/C31H39N7O6/c1-6-38(41)28(39)22-13-19(10-11-23(22)42-5)25-26-27(37(18-32-26)24-9-7-8-12-43-24)34-29(33-25)35-14-20-16-36(17-21(20)15-35)30(40)44-31(2,3)4/h10-11,13-14,18,21,24,41H,6-9,12,15-17H2,1-5H3
InChIKeyJVEMWPFTIWPXAC-UHFFFAOYSA-N
XLogP4.62
TPSA135.38 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.70
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[6-[3-[ethyl(hydroxy)carbamoyl]-4-methoxyphenyl]-9-(oxan-2-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 5-[6-[3-[ethyl(hydroxy)carbamoyl]-4-methoxyphenyl]-9-(oxan-2-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate (CID 89287964) is tert-butyl 5-[6-[3-[ethyl(hydroxy)carbamoyl]-4-methoxyphenyl]-9-(oxan-2-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[6-[3-[ethyl(hydroxy)carbamoyl]-4-methoxyphenyl]-9-(oxan-2-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[6-[3-[ethyl(hydroxy)carbamoyl]-4-methoxyphenyl]-9-(oxan-2-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate is CCN(O)C(=O)c1cc(-c2nc(N3C=C4CN(C(=O)OC(C)(C)C)CC4C3)nc3c2ncn3C2CCCCO2)ccc1OC.
What is the InChIKey of tert-butyl 5-[6-[3-[ethyl(hydroxy)carbamoyl]-4-methoxyphenyl]-9-(oxan-2-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
The InChIKey is JVEMWPFTIWPXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O6/c1-6-38(41)28(39)22-13-19(10-11-23(22)42-5)25-26-27(37(18-32-26)24-9-7-8-12-43-24)34-29(33-25)35-14-20-16-36(17-21(20)15-35)30(40)44-31(2,3)4/h10-11,13-14,18,21,24,41H,6-9,12,15-17H2,1-5H3.
What are the key properties of tert-butyl 5-[6-[3-[ethyl(hydroxy)carbamoyl]-4-methoxyphenyl]-9-(oxan-2-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate?
tert-butyl 5-[6-[3-[ethyl(hydroxy)carbamoyl]-4-methoxyphenyl]-9-(oxan-2-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate has a molecular weight of 605.70 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[6-[3-[ethyl(hydroxy)carbamoyl]-4-methoxyphenyl]-9-(oxan-2-yl)purin-2-yl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate is sourced from PubChem (CID 89287964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).