10-[2-(dimethylamino)ethyl-methylamino]-3,6-dihydroxy-14-[2-(2-hydroxyethylamino)ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one

C23H29N5O4 — CID 135666691

IUPAC10-[2-(dimethylamino)ethyl-methylamino]-3,6-dihydroxy-14-[2-(2-hydroxyethylamino)ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one
SMILESCN(C)CCN(C)c1ccc2c3c(nn2CCNCCO)-c2c(O)ccc(O)c2C(=O)c13
InChIInChI=1S/C23H29N5O4/c1-26(2)11-12-27(3)14-4-5-15-18-19(14)23(32)21-17(31)7-6-16(30)20(21)22(18)25-28(15)10-8-24-9-13-29/h4-7,24,29-31H,8-13H2,1-3H3
InChIKeyXUTBPBPGPWBCNK-UHFFFAOYSA-N
MW439.52 g/mol
LogP1.24
Rot. Bonds9

About 10-[2-(dimethylamino)ethyl-methylamino]-3,6-dihydroxy-14-[2-(2-hydroxyethylamino)ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one

10-[2-(dimethylamino)ethyl-methylamino]-3,6-dihydroxy-14-[2-(2-hydroxyethylamino)ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one (PubChem CID 135666691) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is 10-[2-(dimethylamino)ethyl-methylamino]-3,6-dihydroxy-14-[2-(2-hydroxyethylamino)ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one.

Molecular Properties

Compound Name10-[2-(dimethylamino)ethyl-methylamino]-3,6-dihydroxy-14-[2-(2-hydroxyethylamino)ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one
PubChem CID135666691
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC Name10-[2-(dimethylamino)ethyl-methylamino]-3,6-dihydroxy-14-[2-(2-hydroxyethylamino)ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one
SMILESCN(C)CCN(C)c1ccc2c3c(nn2CCNCCO)-c2c(O)ccc(O)c2C(=O)c13
InChIInChI=1S/C23H29N5O4/c1-26(2)11-12-27(3)14-4-5-15-18-19(14)23(32)21-17(31)7-6-16(30)20(21)22(18)25-28(15)10-8-24-9-13-29/h4-7,24,29-31H,8-13H2,1-3H3
InChIKeyXUTBPBPGPWBCNK-UHFFFAOYSA-N
XLogP1.24
TPSA114.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[2-(dimethylamino)ethyl-methylamino]-3,6-dihydroxy-14-[2-(2-hydroxyethylamino)ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one?
The IUPAC name of 10-[2-(dimethylamino)ethyl-methylamino]-3,6-dihydroxy-14-[2-(2-hydroxyethylamino)ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one (CID 135666691) is 10-[2-(dimethylamino)ethyl-methylamino]-3,6-dihydroxy-14-[2-(2-hydroxyethylamino)ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one.
What is the SMILES notation for 10-[2-(dimethylamino)ethyl-methylamino]-3,6-dihydroxy-14-[2-(2-hydroxyethylamino)ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one?
The canonical SMILES for 10-[2-(dimethylamino)ethyl-methylamino]-3,6-dihydroxy-14-[2-(2-hydroxyethylamino)ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one is CN(C)CCN(C)c1ccc2c3c(nn2CCNCCO)-c2c(O)ccc(O)c2C(=O)c13.
What is the InChIKey of 10-[2-(dimethylamino)ethyl-methylamino]-3,6-dihydroxy-14-[2-(2-hydroxyethylamino)ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one?
The InChIKey is XUTBPBPGPWBCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4/c1-26(2)11-12-27(3)14-4-5-15-18-19(14)23(32)21-17(31)7-6-16(30)20(21)22(18)25-28(15)10-8-24-9-13-29/h4-7,24,29-31H,8-13H2,1-3H3.
What are the key properties of 10-[2-(dimethylamino)ethyl-methylamino]-3,6-dihydroxy-14-[2-(2-hydroxyethylamino)ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one?
10-[2-(dimethylamino)ethyl-methylamino]-3,6-dihydroxy-14-[2-(2-hydroxyethylamino)ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one has a molecular weight of 439.52 g/mol, XLogP of 1.24, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(dimethylamino)ethyl-methylamino]-3,6-dihydroxy-14-[2-(2-hydroxyethylamino)ethyl]-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one is sourced from PubChem (CID 135666691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).