4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid

C26H29ClN6O6 — CID 129249445

IUPAC4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid
SMILESCn1c(C2CCN(C(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)O)c(=O)n2C
InChIInChI=1S/C26H29ClN6O6/c1-26(2,3)39-25(38)31-10-9-14(12-31)20-28-21-19(29(20)4)22(34)32(23(35)30(21)5)13-15-11-16-17(27)7-6-8-18(16)33(15)24(36)37/h6-8,11,14H,9-10,12-13H2,1-5H3,(H,36,37)
InChIKeyJVJYMWKLSQCHKD-UHFFFAOYSA-N
MW557.01 g/mol
LogP3.34
Rot. Bonds3

About 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid

4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid (PubChem CID 129249445) has the molecular formula C26H29ClN6O6 and a molecular weight of 557.01 g/mol. Its IUPAC name is 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid.

Molecular Properties

Compound Name4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid
PubChem CID129249445
Molecular FormulaC26H29ClN6O6
Molecular Weight557.01 g/mol
Exact Mass556.18
IUPAC Name4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid
SMILESCn1c(C2CCN(C(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)O)c(=O)n2C
InChIInChI=1S/C26H29ClN6O6/c1-26(2,3)39-25(38)31-10-9-14(12-31)20-28-21-19(29(20)4)22(34)32(23(35)30(21)5)13-15-11-16-17(27)7-6-8-18(16)33(15)24(36)37/h6-8,11,14H,9-10,12-13H2,1-5H3,(H,36,37)
InChIKeyJVJYMWKLSQCHKD-UHFFFAOYSA-N
XLogP3.34
TPSA133.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.01
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid with MolForge

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Related Compounds

3-[4-[[1-[(4-chloranyl-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-bis(oxidanylidene)purin-8-yl]amino]-6-methyl-pyrimidin-2-yl]propanoic acid
CID 156026016
8-(3-chloro-2-methylphenyl)-1-methyl-3-(2-methylallyl)-7,8-dihydro-1H-imidazo[2,1-f]purine-2,4(3H,6H)-dione
CID 666617
6-(3-Chloro-2-methylphenyl)-4-methyl-2-prop-2-enyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 667153
2-[6-(3-Chloro-2-methylphenyl)-4-methyl-1,3-dioxo-7,8-dihydropurino[7,8-a]imidazol-2-yl]acetic acid
CID 6485050
8-(3-chloro-2-methylphenyl)-1-methyl-3-(2-oxopropyl)-7-phenyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
CID 18575136
8-(3-chloro-2-methylphenyl)-7-(4-fluorophenyl)-1,3-dimethyl-1H-imidazo[2,1-f]purine-2,4(3H,8H)-dione
CID 16812091
Tert-butyl 2-[7-[(2-chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]pyrrole-1-carboxylate
CID 57565599
2-[7-[(2-Chloro-6-fluorophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]pyrrole-1-carboxylic acid
CID 68828485
N-[1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethyl-2,6-dioxopurin-8-yl]-2,2,2-trifluoroacetamide
CID 129249216
2-[(8-Bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-chloro-7-fluoroindole-1-carboxylic acid
CID 129249300
Tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-7-fluoroindole-1-carboxylate
CID 129249559
Tert-butyl 2-[(8-bromo-3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]-4-fluoroindole-1-carboxylate
CID 129249764

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid?
The IUPAC name of 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid (CID 129249445) is 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid.
What is the SMILES notation for 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid?
The canonical SMILES for 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid is Cn1c(C2CCN(C(=O)OC(C)(C)C)C2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)O)c(=O)n2C.
What is the InChIKey of 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid?
The InChIKey is JVJYMWKLSQCHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O6/c1-26(2,3)39-25(38)31-10-9-14(12-31)20-28-21-19(29(20)4)22(34)32(23(35)30(21)5)13-15-11-16-17(27)7-6-8-18(16)33(15)24(36)37/h6-8,11,14H,9-10,12-13H2,1-5H3,(H,36,37).
What are the key properties of 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid?
4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid has a molecular weight of 557.01 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylic acid is sourced from PubChem (CID 129249445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).