6-hydroxy-14-methyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,10,14-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid

C21H24N4O4 — CID 71282054

IUPAC6-hydroxy-14-methyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,10,14-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid
SMILESCC(C)NCc1cc2cc3c(cc2n1C)NCCc1c-3[nH]c(=O)c(C(=O)O)c1O
InChIInChI=1S/C21H24N4O4/c1-10(2)23-9-12-6-11-7-14-15(8-16(11)25(12)3)22-5-4-13-18(14)24-20(27)17(19(13)26)21(28)29/h6-8,10,22-23H,4-5,9H2,1-3H3,(H,28,29)(H2,24,26,27)
InChIKeyAOACZTFABDYIQH-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.40
Rot. Bonds4

About 6-hydroxy-14-methyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,10,14-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid

6-hydroxy-14-methyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,10,14-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid (PubChem CID 71282054) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 6-hydroxy-14-methyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,10,14-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid.

Molecular Properties

Compound Name6-hydroxy-14-methyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,10,14-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid
PubChem CID71282054
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name6-hydroxy-14-methyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,10,14-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid
SMILESCC(C)NCc1cc2cc3c(cc2n1C)NCCc1c-3[nH]c(=O)c(C(=O)O)c1O
InChIInChI=1S/C21H24N4O4/c1-10(2)23-9-12-6-11-7-14-15(8-16(11)25(12)3)22-5-4-13-18(14)24-20(27)17(19(13)26)21(28)29/h6-8,10,22-23H,4-5,9H2,1-3H3,(H,28,29)(H2,24,26,27)
InChIKeyAOACZTFABDYIQH-UHFFFAOYSA-N
XLogP2.40
TPSA119.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 6-hydroxy-14-methyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,10,14-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-14-methyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,10,14-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid?
The IUPAC name of 6-hydroxy-14-methyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,10,14-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid (CID 71282054) is 6-hydroxy-14-methyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,10,14-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid.
What is the SMILES notation for 6-hydroxy-14-methyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,10,14-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid?
The canonical SMILES for 6-hydroxy-14-methyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,10,14-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid is CC(C)NCc1cc2cc3c(cc2n1C)NCCc1c-3[nH]c(=O)c(C(=O)O)c1O.
What is the InChIKey of 6-hydroxy-14-methyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,10,14-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid?
The InChIKey is AOACZTFABDYIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-10(2)23-9-12-6-11-7-14-15(8-16(11)25(12)3)22-5-4-13-18(14)24-20(27)17(19(13)26)21(28)29/h6-8,10,22-23H,4-5,9H2,1-3H3,(H,28,29)(H2,24,26,27).
What are the key properties of 6-hydroxy-14-methyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,10,14-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid?
6-hydroxy-14-methyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,10,14-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid has a molecular weight of 396.45 g/mol, XLogP of 2.40, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-14-methyl-4-oxo-15-[(propan-2-ylamino)methyl]-3,10,14-triazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid is sourced from PubChem (CID 71282054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).