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

C24H26N4O3 — CID 11015270

IUPAC(10R,15S)-13-(5-aminopentyl)-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESNCCCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(O)c3)N2C1=O
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/h2-3,6-10,13,20,22,26,29H,1,4-5,11-12,14,25H2/t20-,22+/m0/s1
InChIKeyMNECGJMZATXLBT-RBBKRZOGSA-N
MW418.50 g/mol
LogP3.28
Rot. Bonds6

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

(10R,15S)-13-(5-aminopentyl)-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (PubChem CID 11015270) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is (10R,15S)-13-(5-aminopentyl)-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.

Molecular Properties

Compound Name(10R,15S)-13-(5-aminopentyl)-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
PubChem CID11015270
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name(10R,15S)-13-(5-aminopentyl)-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESNCCCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(O)c3)N2C1=O
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/h2-3,6-10,13,20,22,26,29H,1,4-5,11-12,14,25H2/t20-,22+/m0/s1
InChIKeyMNECGJMZATXLBT-RBBKRZOGSA-N
XLogP3.28
TPSA102.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10R,15S)-13-(5-aminopentyl)-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The IUPAC name of (10R,15S)-13-(5-aminopentyl)-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (CID 11015270) is (10R,15S)-13-(5-aminopentyl)-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.
What is the SMILES notation for (10R,15S)-13-(5-aminopentyl)-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The canonical SMILES for (10R,15S)-13-(5-aminopentyl)-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is NCCCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(O)c3)N2C1=O.
What is the InChIKey of (10R,15S)-13-(5-aminopentyl)-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The InChIKey is MNECGJMZATXLBT-RBBKRZOGSA-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/h2-3,6-10,13,20,22,26,29H,1,4-5,11-12,14,25H2/t20-,22+/m0/s1.
What are the key properties of (10R,15S)-13-(5-aminopentyl)-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
(10R,15S)-13-(5-aminopentyl)-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione has a molecular weight of 418.50 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-13-(5-aminopentyl)-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is sourced from PubChem (CID 11015270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).