3-[[7-(3-amino-3-oxopropyl)-1-[(3,4-dichlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5,8,9-tetrahydropurin-8-yl]amino]cyclohexane-1-carboxylic acid

C23H30Cl2N6O5 — CID 129249421

IUPAC3-[[7-(3-amino-3-oxopropyl)-1-[(3,4-dichlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5,8,9-tetrahydropurin-8-yl]amino]cyclohexane-1-carboxylic acid
SMILESCN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)C2C1NC(NC1CCCC(C(=O)O)C1)N2CCC(N)=O
InChIInChI=1S/C23H30Cl2N6O5/c1-29-19-18(20(33)31(23(29)36)11-12-5-6-15(24)16(25)9-12)30(8-7-17(26)32)22(28-19)27-14-4-2-3-13(10-14)21(34)35/h5-6,9,13-14,18-19,22,27-28H,2-4,7-8,10-11H2,1H3,(H2,26,32)(H,34,35)
InChIKeyPTTFECBRZSDUSA-UHFFFAOYSA-N
MW541.44 g/mol
LogP1.38
Rot. Bonds8

About 3-[[7-(3-amino-3-oxopropyl)-1-[(3,4-dichlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5,8,9-tetrahydropurin-8-yl]amino]cyclohexane-1-carboxylic acid

3-[[7-(3-amino-3-oxopropyl)-1-[(3,4-dichlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5,8,9-tetrahydropurin-8-yl]amino]cyclohexane-1-carboxylic acid (PubChem CID 129249421) has the molecular formula C23H30Cl2N6O5 and a molecular weight of 541.44 g/mol. Its IUPAC name is 3-[[7-(3-amino-3-oxopropyl)-1-[(3,4-dichlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5,8,9-tetrahydropurin-8-yl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[7-(3-amino-3-oxopropyl)-1-[(3,4-dichlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5,8,9-tetrahydropurin-8-yl]amino]cyclohexane-1-carboxylic acid
PubChem CID129249421
Molecular FormulaC23H30Cl2N6O5
Molecular Weight541.44 g/mol
Exact Mass540.17
IUPAC Name3-[[7-(3-amino-3-oxopropyl)-1-[(3,4-dichlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5,8,9-tetrahydropurin-8-yl]amino]cyclohexane-1-carboxylic acid
SMILESCN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)C2C1NC(NC1CCCC(C(=O)O)C1)N2CCC(N)=O
InChIInChI=1S/C23H30Cl2N6O5/c1-29-19-18(20(33)31(23(29)36)11-12-5-6-15(24)16(25)9-12)30(8-7-17(26)32)22(28-19)27-14-4-2-3-13(10-14)21(34)35/h5-6,9,13-14,18-19,22,27-28H,2-4,7-8,10-11H2,1H3,(H2,26,32)(H,34,35)
InChIKeyPTTFECBRZSDUSA-UHFFFAOYSA-N
XLogP1.38
TPSA148.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.44
LogP ≤ 51.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[[7-(3-amino-3-oxopropyl)-1-[(3,4-dichlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5,8,9-tetrahydropurin-8-yl]amino]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-(3-amino-3-oxopropyl)-1-[(3,4-dichlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5,8,9-tetrahydropurin-8-yl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[[7-(3-amino-3-oxopropyl)-1-[(3,4-dichlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5,8,9-tetrahydropurin-8-yl]amino]cyclohexane-1-carboxylic acid (CID 129249421) is 3-[[7-(3-amino-3-oxopropyl)-1-[(3,4-dichlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5,8,9-tetrahydropurin-8-yl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[[7-(3-amino-3-oxopropyl)-1-[(3,4-dichlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5,8,9-tetrahydropurin-8-yl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[[7-(3-amino-3-oxopropyl)-1-[(3,4-dichlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5,8,9-tetrahydropurin-8-yl]amino]cyclohexane-1-carboxylic acid is CN1C(=O)N(Cc2ccc(Cl)c(Cl)c2)C(=O)C2C1NC(NC1CCCC(C(=O)O)C1)N2CCC(N)=O.
What is the InChIKey of 3-[[7-(3-amino-3-oxopropyl)-1-[(3,4-dichlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5,8,9-tetrahydropurin-8-yl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is PTTFECBRZSDUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30Cl2N6O5/c1-29-19-18(20(33)31(23(29)36)11-12-5-6-15(24)16(25)9-12)30(8-7-17(26)32)22(28-19)27-14-4-2-3-13(10-14)21(34)35/h5-6,9,13-14,18-19,22,27-28H,2-4,7-8,10-11H2,1H3,(H2,26,32)(H,34,35).
What are the key properties of 3-[[7-(3-amino-3-oxopropyl)-1-[(3,4-dichlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5,8,9-tetrahydropurin-8-yl]amino]cyclohexane-1-carboxylic acid?
3-[[7-(3-amino-3-oxopropyl)-1-[(3,4-dichlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5,8,9-tetrahydropurin-8-yl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 541.44 g/mol, XLogP of 1.38, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(3-amino-3-oxopropyl)-1-[(3,4-dichlorophenyl)methyl]-3-methyl-2,6-dioxo-4,5,8,9-tetrahydropurin-8-yl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 129249421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).