(10R,15S)-10-cyclohexa-1,5-dien-1-yl-13-[3-(dimethylamino)propyl]-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

C26H32N4O3 — CID 71170738

IUPAC(10R,15S)-10-cyclohexa-1,5-dien-1-yl-13-[3-(dimethylamino)propyl]-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)C)C(=O)N1[C@@H]3C1=CCCC=C1
InChIInChI=1S/C26H32N4O3/c1-26-16-20-19-15-18(33-4)11-12-21(19)27-22(20)23(17-9-6-5-7-10-17)30(26)25(32)29(24(26)31)14-8-13-28(2)3/h6,9-12,15,23,27H,5,7-8,13-14,16H2,1-4H3/t23-,26+/m1/s1
InChIKeyUTKAKBZJTWJTQH-BVAGGSTKSA-N
MW448.57 g/mol
LogP4.02
Rot. Bonds6

About (10R,15S)-10-cyclohexa-1,5-dien-1-yl-13-[3-(dimethylamino)propyl]-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)-10-cyclohexa-1,5-dien-1-yl-13-[3-(dimethylamino)propyl]-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 71170738) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is (10R,15S)-10-cyclohexa-1,5-dien-1-yl-13-[3-(dimethylamino)propyl]-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)-10-cyclohexa-1,5-dien-1-yl-13-[3-(dimethylamino)propyl]-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 CID71170738
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name(10R,15S)-10-cyclohexa-1,5-dien-1-yl-13-[3-(dimethylamino)propyl]-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)C)C(=O)N1[C@@H]3C1=CCCC=C1
InChIInChI=1S/C26H32N4O3/c1-26-16-20-19-15-18(33-4)11-12-21(19)27-22(20)23(17-9-6-5-7-10-17)30(26)25(32)29(24(26)31)14-8-13-28(2)3/h6,9-12,15,23,27H,5,7-8,13-14,16H2,1-4H3/t23-,26+/m1/s1
InChIKeyUTKAKBZJTWJTQH-BVAGGSTKSA-N
XLogP4.02
TPSA68.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (10R,15S)-10-cyclohexa-1,5-dien-1-yl-13-[3-(dimethylamino)propyl]-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

(10R,15S)-10-cyclohexa-1,5-dien-1-yl-13-[2-(dimethylamino)ethyl]-4-ethoxy-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 71171012
(10R,15S)-13-[2-(dimethylamino)ethyl]-4-methoxy-15-methyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 24742736
(10R,15S)-13-[3-[cyclopropyl(methyl)amino]propyl]-4-methoxy-15-methyl-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 24742466
(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
(15S)-4-methoxy-15-methyl-13-[2-[methyl(prop-2-enyl)amino]ethyl]-10-phenyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 143529008
(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
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-methoxy-15-methyl-10-phenyl-13-[2-(propan-2-ylamino)ethyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68929397
4-methoxy-15-methyl-10-phenyl-13-(2-pyrrolidin-1-ylethyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68929559
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
(10R,15S)-10-buta-1,3-dien-2-yl-13-[3-(2,5-dihydropyrrol-1-yl)propyl]-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 143529027
13-[4-(dimethylamino)butyl]-15-ethyl-10-(3-hydroxyphenyl)-4-methoxy-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
CID 68946579

Frequently Asked Questions

What is the IUPAC name of (10R,15S)-10-cyclohexa-1,5-dien-1-yl-13-[3-(dimethylamino)propyl]-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)-10-cyclohexa-1,5-dien-1-yl-13-[3-(dimethylamino)propyl]-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 71170738) is (10R,15S)-10-cyclohexa-1,5-dien-1-yl-13-[3-(dimethylamino)propyl]-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)-10-cyclohexa-1,5-dien-1-yl-13-[3-(dimethylamino)propyl]-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)-10-cyclohexa-1,5-dien-1-yl-13-[3-(dimethylamino)propyl]-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)C)C(=O)N1[C@@H]3C1=CCCC=C1.
What is the InChIKey of (10R,15S)-10-cyclohexa-1,5-dien-1-yl-13-[3-(dimethylamino)propyl]-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 UTKAKBZJTWJTQH-BVAGGSTKSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-26-16-20-19-15-18(33-4)11-12-21(19)27-22(20)23(17-9-6-5-7-10-17)30(26)25(32)29(24(26)31)14-8-13-28(2)3/h6,9-12,15,23,27H,5,7-8,13-14,16H2,1-4H3/t23-,26+/m1/s1.
What are the key properties of (10R,15S)-10-cyclohexa-1,5-dien-1-yl-13-[3-(dimethylamino)propyl]-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)-10-cyclohexa-1,5-dien-1-yl-13-[3-(dimethylamino)propyl]-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 448.57 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-10-cyclohexa-1,5-dien-1-yl-13-[3-(dimethylamino)propyl]-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 71170738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).