4-[(2S)-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]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

C26H26N4O4 — CID 6576373

IUPAC4-[(2S)-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]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESC[C@]12C(=O)N(c3ccc(C(=O)NC[C@H]4CCCO4)cc3)C(=O)N1CCc1c2[nH]c2ccccc12
InChIInChI=1S/C26H26N4O4/c1-26-22-20(19-6-2-3-7-21(19)28-22)12-13-29(26)25(33)30(24(26)32)17-10-8-16(9-11-17)23(31)27-15-18-5-4-14-34-18/h2-3,6-11,18,28H,4-5,12-15H2,1H3,(H,27,31)/t18-,26+/m1/s1
InChIKeyYYMIIEXYCJHFSN-DWXRJYCRSA-N
MW458.52 g/mol
LogP3.32
Rot. Bonds4

About 4-[(2S)-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]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

4-[(2S)-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]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 6576373) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 4-[(2S)-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]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[(2S)-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]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
PubChem CID6576373
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name4-[(2S)-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]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESC[C@]12C(=O)N(c3ccc(C(=O)NC[C@H]4CCCO4)cc3)C(=O)N1CCc1c2[nH]c2ccccc12
InChIInChI=1S/C26H26N4O4/c1-26-22-20(19-6-2-3-7-21(19)28-22)12-13-29(26)25(33)30(24(26)32)17-10-8-16(9-11-17)23(31)27-15-18-5-4-14-34-18/h2-3,6-11,18,28H,4-5,12-15H2,1H3,(H,27,31)/t18-,26+/m1/s1
InChIKeyYYMIIEXYCJHFSN-DWXRJYCRSA-N
XLogP3.32
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(2S)-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]-N-[[(2R)-oxolan-2-yl]methyl]benzamide with MolForge

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Related Compounds

4-(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)-N-(2-methylpropyl)benzamide
CID 3735540
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]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 40872634
4-(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)-N-(4-propan-2-ylphenyl)benzamide
CID 5112316
4-(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)-N-(4-phenoxyphenyl)benzamide
CID 3509444
N-heptyl-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)benzamide
CID 3312592
4-[10-(4-methylphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]-N-(oxolan-2-ylmethyl)benzamide
CID 4966407
(1S)-1-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 94677104
3-methyl-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide
CID 110849538
4-[(2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 4550261
(2S)-N-cyclopentyl-2-[(2S)-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]propanamide
CID 7091570
(2R)-4-methyl-2-[(2S)-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]-N-(2-methylpropyl)pentanamide
CID 23309668
2-methyl-4-[2-(trifluoromethyl)phenyl]-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 3772048

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-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]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 4-[(2S)-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]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 6576373) is 4-[(2S)-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]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 4-[(2S)-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]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 4-[(2S)-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]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is C[C@]12C(=O)N(c3ccc(C(=O)NC[C@H]4CCCO4)cc3)C(=O)N1CCc1c2[nH]c2ccccc12.
What is the InChIKey of 4-[(2S)-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]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The InChIKey is YYMIIEXYCJHFSN-DWXRJYCRSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-26-22-20(19-6-2-3-7-21(19)28-22)12-13-29(26)25(33)30(24(26)32)17-10-8-16(9-11-17)23(31)27-15-18-5-4-14-34-18/h2-3,6-11,18,28H,4-5,12-15H2,1H3,(H,27,31)/t18-,26+/m1/s1.
What are the key properties of 4-[(2S)-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]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
4-[(2S)-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]-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 458.52 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-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]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 6576373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).