(2S)-12-methoxy-2-methyl-4-(3-methylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione

C22H21N3O3 — CID 7091133

IUPAC(2S)-12-methoxy-2-methyl-4-(3-methylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione
SMILESCOc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2cccc(C)c2)C(=O)[C@]31C
InChIInChI=1S/C22H21N3O3/c1-13-5-4-6-14(11-13)25-20(26)22(2)19-16(9-10-24(22)21(25)27)17-12-15(28-3)7-8-18(17)23-19/h4-8,11-12,23H,9-10H2,1-3H3/t22-/m0/s1
InChIKeyMLATYPQDUCPGPQ-QFIPXVFZSA-N
MW375.43 g/mol
LogP3.73
Rot. Bonds2

About (2S)-12-methoxy-2-methyl-4-(3-methylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione

(2S)-12-methoxy-2-methyl-4-(3-methylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione (PubChem CID 7091133) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is (2S)-12-methoxy-2-methyl-4-(3-methylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione.

Molecular Properties

Compound Name(2S)-12-methoxy-2-methyl-4-(3-methylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione
PubChem CID7091133
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name(2S)-12-methoxy-2-methyl-4-(3-methylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione
SMILESCOc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2cccc(C)c2)C(=O)[C@]31C
InChIInChI=1S/C22H21N3O3/c1-13-5-4-6-14(11-13)25-20(26)22(2)19-16(9-10-24(22)21(25)27)17-12-15(28-3)7-8-18(17)23-19/h4-8,11-12,23H,9-10H2,1-3H3/t22-/m0/s1
InChIKeyMLATYPQDUCPGPQ-QFIPXVFZSA-N
XLogP3.73
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze (2S)-12-methoxy-2-methyl-4-(3-methylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione with MolForge

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Related Compounds

(2S)-4-[4-[hydroxy(oxido)amino]phenyl]-12-methoxy-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione
CID 163156604
(2S)-4-(2,3-dihydro-1,4-benzodioxin-5-yl)-12-methoxy-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione
CID 42108616
N-(4-fluorophenyl)-4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]benzamide
CID 6570708
12-methoxy-2-methyl-4-(4-methylphenyl)sulfonyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione
CID 3803519
methyl 4,5-dimethoxy-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]benzoate
CID 6570979
methyl 3-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzoate
CID 3703712
4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-[(2R)-6-methylheptan-2-yl]benzamide
CID 40872607
(2S)-4-(3-acetylphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 7091081
N-cyclopentyl-2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)benzamide
CID 3678141
2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)-N-(1-phenylethyl)benzamide
CID 3749392
N-[(2,4-dimethoxyphenyl)methyl]-2-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]benzamide
CID 6571493
(2S)-4-(4-ethoxyphenyl)-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 7091426

Frequently Asked Questions

What is the IUPAC name of (2S)-12-methoxy-2-methyl-4-(3-methylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione?
The IUPAC name of (2S)-12-methoxy-2-methyl-4-(3-methylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione (CID 7091133) is (2S)-12-methoxy-2-methyl-4-(3-methylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione.
What is the SMILES notation for (2S)-12-methoxy-2-methyl-4-(3-methylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione?
The canonical SMILES for (2S)-12-methoxy-2-methyl-4-(3-methylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione is COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2cccc(C)c2)C(=O)[C@]31C.
What is the InChIKey of (2S)-12-methoxy-2-methyl-4-(3-methylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione?
The InChIKey is MLATYPQDUCPGPQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-13-5-4-6-14(11-13)25-20(26)22(2)19-16(9-10-24(22)21(25)27)17-12-15(28-3)7-8-18(17)23-19/h4-8,11-12,23H,9-10H2,1-3H3/t22-/m0/s1.
What are the key properties of (2S)-12-methoxy-2-methyl-4-(3-methylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione?
(2S)-12-methoxy-2-methyl-4-(3-methylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione has a molecular weight of 375.43 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-12-methoxy-2-methyl-4-(3-methylphenyl)-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione is sourced from PubChem (CID 7091133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).