(10R)-13-(5-aminopentyl)-14-hydroxy-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one

C24H26N4O3 — CID 91936065

IUPAC(10R)-13-(5-aminopentyl)-14-hydroxy-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one
SMILESNCCCCCn1c(O)c2n(c1=O)[C@H](c1cccc(O)c1)c1[nH]c3ccccc3c1C2
InChIInChI=1S/C24H26N4O3/c25-11-4-1-5-12-27-23(30)20-14-18-17-9-2-3-10-19(17)26-21(18)22(28(20)24(27)31)15-7-6-8-16(29)13-15/h2-3,6-10,13,22,26,29-30H,1,4-5,11-12,14,25H2/t22-/m1/s1
InChIKeyVDAZWZIYQWEUFD-JOCHJYFZSA-N
MW418.50 g/mol
LogP3.21
Rot. Bonds6

About (10R)-13-(5-aminopentyl)-14-hydroxy-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one

(10R)-13-(5-aminopentyl)-14-hydroxy-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one (PubChem CID 91936065) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is (10R)-13-(5-aminopentyl)-14-hydroxy-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one.

Molecular Properties

Compound Name(10R)-13-(5-aminopentyl)-14-hydroxy-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one
PubChem CID91936065
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name(10R)-13-(5-aminopentyl)-14-hydroxy-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one
SMILESNCCCCCn1c(O)c2n(c1=O)[C@H](c1cccc(O)c1)c1[nH]c3ccccc3c1C2
InChIInChI=1S/C24H26N4O3/c25-11-4-1-5-12-27-23(30)20-14-18-17-9-2-3-10-19(17)26-21(18)22(28(20)24(27)31)15-7-6-8-16(29)13-15/h2-3,6-10,13,22,26,29-30H,1,4-5,11-12,14,25H2/t22-/m1/s1
InChIKeyVDAZWZIYQWEUFD-JOCHJYFZSA-N
XLogP3.21
TPSA109.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10R)-13-(5-aminopentyl)-14-hydroxy-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one?
The IUPAC name of (10R)-13-(5-aminopentyl)-14-hydroxy-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one (CID 91936065) is (10R)-13-(5-aminopentyl)-14-hydroxy-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one.
What is the SMILES notation for (10R)-13-(5-aminopentyl)-14-hydroxy-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one?
The canonical SMILES for (10R)-13-(5-aminopentyl)-14-hydroxy-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one is NCCCCCn1c(O)c2n(c1=O)[C@H](c1cccc(O)c1)c1[nH]c3ccccc3c1C2.
What is the InChIKey of (10R)-13-(5-aminopentyl)-14-hydroxy-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one?
The InChIKey is VDAZWZIYQWEUFD-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H26N4O3/c25-11-4-1-5-12-27-23(30)20-14-18-17-9-2-3-10-19(17)26-21(18)22(28(20)24(27)31)15-7-6-8-16(29)13-15/h2-3,6-10,13,22,26,29-30H,1,4-5,11-12,14,25H2/t22-/m1/s1.
What are the key properties of (10R)-13-(5-aminopentyl)-14-hydroxy-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one?
(10R)-13-(5-aminopentyl)-14-hydroxy-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one has a molecular weight of 418.50 g/mol, XLogP of 3.21, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-13-(5-aminopentyl)-14-hydroxy-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,14-pentaen-12-one is sourced from PubChem (CID 91936065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).