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

C27H28N4O4 — CID 76646891

IUPAC10-(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
SMILESC#CCNCCCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc(OC)cc4c3CC2(C)C1=O
InChIInChI=1S/C27H28N4O4/c1-4-11-28-12-6-13-30-25(33)27(2)16-21-20-15-19(35-3)9-10-22(20)29-23(21)24(31(27)26(30)34)17-7-5-8-18(32)14-17/h1,5,7-10,14-15,24,28-29,32H,6,11-13,16H2,2-3H3
InChIKeyVUMOJFDBOQMJJI-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.16
Rot. Bonds7

About 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

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 (PubChem CID 76646891) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-(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
PubChem CID76646891
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name10-(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
SMILESC#CCNCCCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc(OC)cc4c3CC2(C)C1=O
InChIInChI=1S/C27H28N4O4/c1-4-11-28-12-6-13-30-25(33)27(2)16-21-20-15-19(35-3)9-10-22(20)29-23(21)24(31(27)26(30)34)17-7-5-8-18(32)14-17/h1,5,7-10,14-15,24,28-29,32H,6,11-13,16H2,2-3H3
InChIKeyVUMOJFDBOQMJJI-UHFFFAOYSA-N
XLogP3.16
TPSA97.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(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
(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-chloro-10-(3-hydroxyphenyl)-15-methyl-13-[2-(prop-2-ynylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 76646899
(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
(10R,15S)-4-(1-fluoroethoxy)-10-(3-hydroxyphenyl)-15-methyl-13-[3-(propylamino)propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 143528895
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
4-bromo-13-[3-(2-hydroxyethylamino)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 68943478
4-bromo-10-(3-hydroxyphenyl)-15-methyl-13-[3-(2-methylpropylamino)propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68940160
(10R,15S)-4-bromo-13-[3-(but-3-enylamino)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 142785681
3-fluoro-10-(3-hydroxyphenyl)-4-methoxy-15-methyl-13-[2-(prop-2-ynylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 76646914
4-(difluoromethoxy)-13-[2-(ethylamino)ethyl]-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 68937407
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CCNCCCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc(OC)cc4c3CC2(C)C1=O.
What is the InChIKey of 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?
The InChIKey is VUMOJFDBOQMJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-4-11-28-12-6-13-30-25(33)27(2)16-21-20-15-19(35-3)9-10-22(20)29-23(21)24(31(27)26(30)34)17-7-5-8-18(32)14-17/h1,5,7-10,14-15,24,28-29,32H,6,11-13,16H2,2-3H3.
What are the key properties of 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?
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 has a molecular weight of 472.55 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 76646891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).