5-chloro-6-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]indene-1,3-dione

C24H25ClN4O2 — CID 67406034

IUPAC5-chloro-6-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]indene-1,3-dione
SMILESCCC(CC)Nc1c2c(nc3c(-c4cc5c(cc4Cl)C(=O)CC5=O)c(C)nn13)CCC2
InChIInChI=1S/C24H25ClN4O2/c1-4-13(5-2)26-23-14-7-6-8-19(14)27-24-22(12(3)28-29(23)24)17-9-15-16(10-18(17)25)21(31)11-20(15)30/h9-10,13,26H,4-8,11H2,1-3H3
InChIKeyRNFIAHUPTWXHTL-UHFFFAOYSA-N
MW436.94 g/mol
LogP5.22
Rot. Bonds5

About 5-chloro-6-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]indene-1,3-dione

5-chloro-6-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]indene-1,3-dione (PubChem CID 67406034) has the molecular formula C24H25ClN4O2 and a molecular weight of 436.94 g/mol. Its IUPAC name is 5-chloro-6-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]indene-1,3-dione.

Molecular Properties

Compound Name5-chloro-6-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]indene-1,3-dione
PubChem CID67406034
Molecular FormulaC24H25ClN4O2
Molecular Weight436.94 g/mol
Exact Mass436.17
IUPAC Name5-chloro-6-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]indene-1,3-dione
SMILESCCC(CC)Nc1c2c(nc3c(-c4cc5c(cc4Cl)C(=O)CC5=O)c(C)nn13)CCC2
InChIInChI=1S/C24H25ClN4O2/c1-4-13(5-2)26-23-14-7-6-8-19(14)27-24-22(12(3)28-29(23)24)17-9-15-16(10-18(17)25)21(31)11-20(15)30/h9-10,13,26H,4-8,11H2,1-3H3
InChIKeyRNFIAHUPTWXHTL-UHFFFAOYSA-N
XLogP5.22
TPSA76.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.94
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]indene-1,3-dione?
The IUPAC name of 5-chloro-6-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]indene-1,3-dione (CID 67406034) is 5-chloro-6-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]indene-1,3-dione.
What is the SMILES notation for 5-chloro-6-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]indene-1,3-dione?
The canonical SMILES for 5-chloro-6-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]indene-1,3-dione is CCC(CC)Nc1c2c(nc3c(-c4cc5c(cc4Cl)C(=O)CC5=O)c(C)nn13)CCC2.
What is the InChIKey of 5-chloro-6-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]indene-1,3-dione?
The InChIKey is RNFIAHUPTWXHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O2/c1-4-13(5-2)26-23-14-7-6-8-19(14)27-24-22(12(3)28-29(23)24)17-9-15-16(10-18(17)25)21(31)11-20(15)30/h9-10,13,26H,4-8,11H2,1-3H3.
What are the key properties of 5-chloro-6-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]indene-1,3-dione?
5-chloro-6-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]indene-1,3-dione has a molecular weight of 436.94 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-[11-methyl-2-(pentan-3-ylamino)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-10-yl]indene-1,3-dione is sourced from PubChem (CID 67406034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).