(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

C26H32N4O3 — CID 71171012

IUPAC(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
SMILESCCOc1ccc2[nH]c3c(c2c1)C[C@@]1(C)C(=O)N(CCN(C)C)C(=O)N1[C@@H]3C1=CCCC=C1
InChIInChI=1S/C26H32N4O3/c1-5-33-18-11-12-21-19(15-18)20-16-26(2)24(31)29(14-13-28(3)4)25(32)30(26)23(22(20)27-21)17-9-7-6-8-10-17/h7,9-12,15,23,27H,5-6,8,13-14,16H2,1-4H3/t23-,26+/m1/s1
InChIKeyREZARVJENKZGCQ-BVAGGSTKSA-N
MW448.57 g/mol
LogP4.02
Rot. Bonds6

About (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

(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 (PubChem CID 71171012) 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-[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.

Molecular Properties

Compound Name(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
PubChem CID71171012
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name(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
SMILESCCOc1ccc2[nH]c3c(c2c1)C[C@@]1(C)C(=O)N(CCN(C)C)C(=O)N1[C@@H]3C1=CCCC=C1
InChIInChI=1S/C26H32N4O3/c1-5-33-18-11-12-21-19(15-18)20-16-26(2)24(31)29(14-13-28(3)4)25(32)30(26)23(22(20)27-21)17-9-7-6-8-10-17/h7,9-12,15,23,27H,5-6,8,13-14,16H2,1-4H3/t23-,26+/m1/s1
InChIKeyREZARVJENKZGCQ-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-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOc1ccc2[nH]c3c(c2c1)C[C@@]1(C)C(=O)N(CCN(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-[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?
The InChIKey is REZARVJENKZGCQ-BVAGGSTKSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-5-33-18-11-12-21-19(15-18)20-16-26(2)24(31)29(14-13-28(3)4)25(32)30(26)23(22(20)27-21)17-9-7-6-8-10-17/h7,9-12,15,23,27H,5-6,8,13-14,16H2,1-4H3/t23-,26+/m1/s1.
What are the key properties of (10R,15S)-10-cyclohexa-1,5-dien-1-yl-13-[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?
(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 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-[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 is sourced from PubChem (CID 71171012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).