(10R,15S)-13-(3-aminopropyl)-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

C24H26N4O4 — CID 70971623

IUPAC(10R,15S)-13-(3-aminopropyl)-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCOc1ccc2[nH]c3c(c2c1)C[C@@]1(C)C(=O)N(CCCN)C(=O)N1[C@@H]3c1cccc(O)c1
InChIInChI=1S/C24H26N4O4/c1-24-13-18-17-12-16(32-2)7-8-19(17)26-20(18)21(14-5-3-6-15(29)11-14)28(24)23(31)27(22(24)30)10-4-9-25/h3,5-8,11-12,21,26,29H,4,9-10,13,25H2,1-2H3/t21-,24+/m1/s1
InChIKeyOKFJRXNMFHQFQL-QPPBQGQZSA-N
MW434.50 g/mol
LogP2.90
Rot. Bonds5

About (10R,15S)-13-(3-aminopropyl)-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

(10R,15S)-13-(3-aminopropyl)-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (PubChem CID 70971623) has the molecular formula C24H26N4O4 and a molecular weight of 434.50 g/mol. Its IUPAC name is (10R,15S)-13-(3-aminopropyl)-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.

Molecular Properties

Compound Name(10R,15S)-13-(3-aminopropyl)-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
PubChem CID70971623
Molecular FormulaC24H26N4O4
Molecular Weight434.50 g/mol
Exact Mass434.20
IUPAC Name(10R,15S)-13-(3-aminopropyl)-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCOc1ccc2[nH]c3c(c2c1)C[C@@]1(C)C(=O)N(CCCN)C(=O)N1[C@@H]3c1cccc(O)c1
InChIInChI=1S/C24H26N4O4/c1-24-13-18-17-12-16(32-2)7-8-19(17)26-20(18)21(14-5-3-6-15(29)11-14)28(24)23(31)27(22(24)30)10-4-9-25/h3,5-8,11-12,21,26,29H,4,9-10,13,25H2,1-2H3/t21-,24+/m1/s1
InChIKeyOKFJRXNMFHQFQL-QPPBQGQZSA-N
XLogP2.90
TPSA111.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (10R,15S)-13-(3-aminopropyl)-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione with MolForge

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Related Compounds

(10S,15R)-13-[2-(dimethylamino)ethyl]-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68941510
10-(3-hydroxyphenyl)-4-methoxy-15-methyl-13-[3-(prop-2-ynylamino)propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 76646891
13-[2-[ethyl(methyl)amino]ethyl]-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68940447
13-[2-[ethyl(2-methoxyethyl)amino]ethyl]-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68939255
(15S)-4-ethoxy-13-[3-(ethylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 166697655
4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-13-(3-piperidin-1-ylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68946254
4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-13-(3-morpholin-4-ylpropyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68945062
13-[3-(diethylamino)propyl]-4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68938746
4-ethoxy-13-[3-[2-hydroxyethyl(methyl)amino]propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68997552
13-[2-(diethylamino)ethyl]-4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68943210
(10R,15S)-13-[2-(azetidin-1-yl)ethyl]-4-ethoxy-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68941767
(10R,15S)-13-[3-[cyclopropyl(methyl)amino]propyl]-4-(difluoromethoxy)-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68939885

Frequently Asked Questions

What is the IUPAC name of (10R,15S)-13-(3-aminopropyl)-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The IUPAC name of (10R,15S)-13-(3-aminopropyl)-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (CID 70971623) is (10R,15S)-13-(3-aminopropyl)-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.
What is the SMILES notation for (10R,15S)-13-(3-aminopropyl)-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The canonical SMILES for (10R,15S)-13-(3-aminopropyl)-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is COc1ccc2[nH]c3c(c2c1)C[C@@]1(C)C(=O)N(CCCN)C(=O)N1[C@@H]3c1cccc(O)c1.
What is the InChIKey of (10R,15S)-13-(3-aminopropyl)-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The InChIKey is OKFJRXNMFHQFQL-QPPBQGQZSA-N. The full InChI is InChI=1S/C24H26N4O4/c1-24-13-18-17-12-16(32-2)7-8-19(17)26-20(18)21(14-5-3-6-15(29)11-14)28(24)23(31)27(22(24)30)10-4-9-25/h3,5-8,11-12,21,26,29H,4,9-10,13,25H2,1-2H3/t21-,24+/m1/s1.
What are the key properties of (10R,15S)-13-(3-aminopropyl)-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
(10R,15S)-13-(3-aminopropyl)-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione has a molecular weight of 434.50 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-13-(3-aminopropyl)-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is sourced from PubChem (CID 70971623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).