6-hydroxy-14-methyl-4-oxo-15-[(2-pyrrolidin-1-ylethylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid;dihydrochloride

C25H32Cl2N4O4 — CID 89423081

IUPAC6-hydroxy-14-methyl-4-oxo-15-[(2-pyrrolidin-1-ylethylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid;dihydrochloride
SMILESCl.Cl.Cn1c(CNCCN2CCCC2)cc2cc3c(cc21)CCCc1c-3[nH]c(=O)c(C(=O)O)c1O
InChIInChI=1S/C25H30N4O4.2ClH/c1-28-17(14-26-7-10-29-8-2-3-9-29)11-16-12-19-15(13-20(16)28)5-4-6-18-22(19)27-24(31)21(23(18)30)25(32)33;;/h11-13,26H,2-10,14H2,1H3,(H,32,33)(H2,27,30,31);2*1H
InChIKeyCQXPSVYTNCUWMN-UHFFFAOYSA-N
MW523.46 g/mol
LogP3.46
Rot. Bonds6

About 6-hydroxy-14-methyl-4-oxo-15-[(2-pyrrolidin-1-ylethylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid;dihydrochloride

6-hydroxy-14-methyl-4-oxo-15-[(2-pyrrolidin-1-ylethylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid;dihydrochloride (PubChem CID 89423081) has the molecular formula C25H32Cl2N4O4 and a molecular weight of 523.46 g/mol. Its IUPAC name is 6-hydroxy-14-methyl-4-oxo-15-[(2-pyrrolidin-1-ylethylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name6-hydroxy-14-methyl-4-oxo-15-[(2-pyrrolidin-1-ylethylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid;dihydrochloride
PubChem CID89423081
Molecular FormulaC25H32Cl2N4O4
Molecular Weight523.46 g/mol
Exact Mass522.18
IUPAC Name6-hydroxy-14-methyl-4-oxo-15-[(2-pyrrolidin-1-ylethylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid;dihydrochloride
SMILESCl.Cl.Cn1c(CNCCN2CCCC2)cc2cc3c(cc21)CCCc1c-3[nH]c(=O)c(C(=O)O)c1O
InChIInChI=1S/C25H30N4O4.2ClH/c1-28-17(14-26-7-10-29-8-2-3-9-29)11-16-12-19-15(13-20(16)28)5-4-6-18-22(19)27-24(31)21(23(18)30)25(32)33;;/h11-13,26H,2-10,14H2,1H3,(H,32,33)(H2,27,30,31);2*1H
InChIKeyCQXPSVYTNCUWMN-UHFFFAOYSA-N
XLogP3.46
TPSA110.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.46
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-14-methyl-4-oxo-15-[(2-pyrrolidin-1-ylethylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid;dihydrochloride?
The IUPAC name of 6-hydroxy-14-methyl-4-oxo-15-[(2-pyrrolidin-1-ylethylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid;dihydrochloride (CID 89423081) is 6-hydroxy-14-methyl-4-oxo-15-[(2-pyrrolidin-1-ylethylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid;dihydrochloride.
What is the SMILES notation for 6-hydroxy-14-methyl-4-oxo-15-[(2-pyrrolidin-1-ylethylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid;dihydrochloride?
The canonical SMILES for 6-hydroxy-14-methyl-4-oxo-15-[(2-pyrrolidin-1-ylethylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid;dihydrochloride is Cl.Cl.Cn1c(CNCCN2CCCC2)cc2cc3c(cc21)CCCc1c-3[nH]c(=O)c(C(=O)O)c1O.
What is the InChIKey of 6-hydroxy-14-methyl-4-oxo-15-[(2-pyrrolidin-1-ylethylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid;dihydrochloride?
The InChIKey is CQXPSVYTNCUWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4.2ClH/c1-28-17(14-26-7-10-29-8-2-3-9-29)11-16-12-19-15(13-20(16)28)5-4-6-18-22(19)27-24(31)21(23(18)30)25(32)33;;/h11-13,26H,2-10,14H2,1H3,(H,32,33)(H2,27,30,31);2*1H.
What are the key properties of 6-hydroxy-14-methyl-4-oxo-15-[(2-pyrrolidin-1-ylethylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid;dihydrochloride?
6-hydroxy-14-methyl-4-oxo-15-[(2-pyrrolidin-1-ylethylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid;dihydrochloride has a molecular weight of 523.46 g/mol, XLogP of 3.46, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-14-methyl-4-oxo-15-[(2-pyrrolidin-1-ylethylamino)methyl]-3,14-diazatetracyclo[9.7.0.02,7.013,17]octadeca-1(11),2(7),5,12,15,17-hexaene-5-carboxylic acid;dihydrochloride is sourced from PubChem (CID 89423081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).