tert-butyl 3-[2-butoxy-9-[(4-methoxyphenyl)methyl]-8-oxopurin-7-yl]pyrrolidine-1-carboxylate

C26H35N5O5 — CID 178100038

IUPACtert-butyl 3-[2-butoxy-9-[(4-methoxyphenyl)methyl]-8-oxopurin-7-yl]pyrrolidine-1-carboxylate
SMILESCCCCOc1ncc2c(n1)n(Cc1ccc(OC)cc1)c(=O)n2C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H35N5O5/c1-6-7-14-35-23-27-15-21-22(28-23)30(16-18-8-10-20(34-5)11-9-18)24(32)31(21)19-12-13-29(17-19)25(33)36-26(2,3)4/h8-11,15,19H,6-7,12-14,16-17H2,1-5H3
InChIKeyOQQTZQWURFAVEM-UHFFFAOYSA-N
MW497.60 g/mol
LogP4.01
Rot. Bonds8

About tert-butyl 3-[2-butoxy-9-[(4-methoxyphenyl)methyl]-8-oxopurin-7-yl]pyrrolidine-1-carboxylate

tert-butyl 3-[2-butoxy-9-[(4-methoxyphenyl)methyl]-8-oxopurin-7-yl]pyrrolidine-1-carboxylate (PubChem CID 178100038) has the molecular formula C26H35N5O5 and a molecular weight of 497.60 g/mol. Its IUPAC name is tert-butyl 3-[2-butoxy-9-[(4-methoxyphenyl)methyl]-8-oxopurin-7-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-butoxy-9-[(4-methoxyphenyl)methyl]-8-oxopurin-7-yl]pyrrolidine-1-carboxylate
PubChem CID178100038
Molecular FormulaC26H35N5O5
Molecular Weight497.60 g/mol
Exact Mass497.26
IUPAC Nametert-butyl 3-[2-butoxy-9-[(4-methoxyphenyl)methyl]-8-oxopurin-7-yl]pyrrolidine-1-carboxylate
SMILESCCCCOc1ncc2c(n1)n(Cc1ccc(OC)cc1)c(=O)n2C1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C26H35N5O5/c1-6-7-14-35-23-27-15-21-22(28-23)30(16-18-8-10-20(34-5)11-9-18)24(32)31(21)19-12-13-29(17-19)25(33)36-26(2,3)4/h8-11,15,19H,6-7,12-14,16-17H2,1-5H3
InChIKeyOQQTZQWURFAVEM-UHFFFAOYSA-N
XLogP4.01
TPSA100.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[3-[(3,4-dimethoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate
CID 18509669
2-[3-[2-[(4-fluorophenyl)methylamino]-9-[(4-methoxyphenyl)methyl]-8-oxopurin-7-yl]pyrrolidin-1-yl]-N,N-dimethylacetamide
CID 178100096
tert-butyl (3S)-3-[3-[(3-chloro-4-methoxyphenyl)methyl]-2-oxo-5-(trifluoromethyl)benzimidazol-1-yl]pyrrolidine-1-carboxylate
CID 70016402
tert-butyl 3-[4-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]pyrrolidine-1-carboxylate
CID 129011359
tert-butyl 4-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-pyrazolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate
CID 146441127
7-cyclopentyl-9-[(4-methoxyphenyl)methyl]-2-(3-pyrrolidin-1-ylpropylamino)purin-8-one
CID 178099985
tert-butyl (3R)-3-[[8-bromo-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]pyrrolidine-1-carboxylate
CID 129062408
tert-butyl (3S)-3-(8-bromo-3-ethyl-2-oxoimidazo[4,5-c]quinolin-1-yl)pyrrolidine-1-carboxylate
CID 144847127
tert-butyl 4-[[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]-methylamino]piperidine-1-carboxylate
CID 71648299
tert-butyl 3-[7-[(4-methoxyphenyl)methyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate
CID 168948256
tert-butyl 4-[4-[[4-[bis[(4-methoxyphenyl)methyl]amino]-2-butoxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]-2-methylphenyl]piperidine-1-carboxylate
CID 157021832
tert-butyl 4-[3-[(3,4-dimethoxyphenyl)methyl]-6-hydroxy-2,4-dioxoquinazolin-1-yl]piperidine-1-carboxylate
CID 59587063

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-butoxy-9-[(4-methoxyphenyl)methyl]-8-oxopurin-7-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-butoxy-9-[(4-methoxyphenyl)methyl]-8-oxopurin-7-yl]pyrrolidine-1-carboxylate (CID 178100038) is tert-butyl 3-[2-butoxy-9-[(4-methoxyphenyl)methyl]-8-oxopurin-7-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-butoxy-9-[(4-methoxyphenyl)methyl]-8-oxopurin-7-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-butoxy-9-[(4-methoxyphenyl)methyl]-8-oxopurin-7-yl]pyrrolidine-1-carboxylate is CCCCOc1ncc2c(n1)n(Cc1ccc(OC)cc1)c(=O)n2C1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[2-butoxy-9-[(4-methoxyphenyl)methyl]-8-oxopurin-7-yl]pyrrolidine-1-carboxylate?
The InChIKey is OQQTZQWURFAVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O5/c1-6-7-14-35-23-27-15-21-22(28-23)30(16-18-8-10-20(34-5)11-9-18)24(32)31(21)19-12-13-29(17-19)25(33)36-26(2,3)4/h8-11,15,19H,6-7,12-14,16-17H2,1-5H3.
What are the key properties of tert-butyl 3-[2-butoxy-9-[(4-methoxyphenyl)methyl]-8-oxopurin-7-yl]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-butoxy-9-[(4-methoxyphenyl)methyl]-8-oxopurin-7-yl]pyrrolidine-1-carboxylate has a molecular weight of 497.60 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-butoxy-9-[(4-methoxyphenyl)methyl]-8-oxopurin-7-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 178100038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).