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

C23H23N3O3 — CID 10960093

IUPAC(10R,15S)-13-butyl-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(O)c3)N2C1=O
InChIInChI=1S/C23H23N3O3/c1-2-3-11-25-22(28)19-13-17-16-9-4-5-10-18(16)24-20(17)21(26(19)23(25)29)14-7-6-8-15(27)12-14/h4-10,12,19,21,24,27H,2-3,11,13H2,1H3/t19-,21+/m0/s1
InChIKeyIDGCPAFIELNTPI-PZJWPPBQSA-N
MW389.46 g/mol
LogP3.95
Rot. Bonds4

About (10R,15S)-13-butyl-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-butyl-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 10960093) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is (10R,15S)-13-butyl-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-butyl-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 CID10960093
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name(10R,15S)-13-butyl-10-(3-hydroxyphenyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(O)c3)N2C1=O
InChIInChI=1S/C23H23N3O3/c1-2-3-11-25-22(28)19-13-17-16-9-4-5-10-18(16)24-20(17)21(26(19)23(25)29)14-7-6-8-15(27)12-14/h4-10,12,19,21,24,27H,2-3,11,13H2,1H3/t19-,21+/m0/s1
InChIKeyIDGCPAFIELNTPI-PZJWPPBQSA-N
XLogP3.95
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

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(1S)-7-hydroxy-21-methyl-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4(9),5,7,15,17,19-heptaen-14-one
CID 71307457
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Notoamide S
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6-Hydroxydeoxybrevianamide E
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H-Dmt-Tic-NH-CH2-Indl
CID 44451665
(S)-(4-(2-((5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)(propyl)amino)ethyl)piperazin-1-yl)(1H-indol-2-yl)methanone
CID 45486362
Hyrtioerectine B
CID 11665960
c[L-mTyr-D-pro-L-Phe-D-trp]
CID 44583376
c[L-Phe-D-pro-L-mTyr-D-trp]
CID 44583386
(4-{2-[(5-Hydroxy-1,2,3,4-tetrahydro-naphthalen-2-yl)-propyl-amino]-ethyl}-piperazin-1-yl)-(1H-indol-2-yl)-methanone
CID 44188280

Frequently Asked Questions

What is the IUPAC name of (10R,15S)-13-butyl-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-butyl-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 10960093) is (10R,15S)-13-butyl-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-butyl-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-butyl-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 CCCCN1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cccc(O)c3)N2C1=O.
What is the InChIKey of (10R,15S)-13-butyl-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 IDGCPAFIELNTPI-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-2-3-11-25-22(28)19-13-17-16-9-4-5-10-18(16)24-20(17)21(26(19)23(25)29)14-7-6-8-15(27)12-14/h4-10,12,19,21,24,27H,2-3,11,13H2,1H3/t19-,21+/m0/s1.
What are the key properties of (10R,15S)-13-butyl-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-butyl-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 389.46 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-13-butyl-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 10960093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).