(2S,6R)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-10-(quinoxaline-2-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one;formic acid

C34H41N7O5 — CID 163341881

IUPAC(2S,6R)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-10-(quinoxaline-2-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one;formic acid
SMILESCCn1nc(C)c(CN2C[C@@H]3NC(=O)CN(C(=O)c4cnc5ccccc5n4)CCCCOc4cccc(c4)[C@H]3C2)c1C.O=CO
InChIInChI=1S/C33H39N7O3.CH2O2/c1-4-40-23(3)26(22(2)37-40)18-38-19-27-24-10-9-11-25(16-24)43-15-8-7-14-39(21-32(41)36-31(27)20-38)33(42)30-17-34-28-12-5-6-13-29(28)35-30;2-1-3/h5-6,9-13,16-17,27,31H,4,7-8,14-15,18-21H2,1-3H3,(H,36,41);1H,(H,2,3)/t27-,31+;/m1./s1
InChIKeyILBXGFQVXCIJDI-QPPHJREVSA-N
MW627.75 g/mol
LogP3.56
Rot. Bonds4

About (2S,6R)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-10-(quinoxaline-2-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one;formic acid

(2S,6R)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-10-(quinoxaline-2-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one;formic acid (PubChem CID 163341881) has the molecular formula C34H41N7O5 and a molecular weight of 627.75 g/mol. Its IUPAC name is (2S,6R)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-10-(quinoxaline-2-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one;formic acid.

Molecular Properties

Compound Name(2S,6R)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-10-(quinoxaline-2-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one;formic acid
PubChem CID163341881
Molecular FormulaC34H41N7O5
Molecular Weight627.75 g/mol
Exact Mass627.32
IUPAC Name(2S,6R)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-10-(quinoxaline-2-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one;formic acid
SMILESCCn1nc(C)c(CN2C[C@@H]3NC(=O)CN(C(=O)c4cnc5ccccc5n4)CCCCOc4cccc(c4)[C@H]3C2)c1C.O=CO
InChIInChI=1S/C33H39N7O3.CH2O2/c1-4-40-23(3)26(22(2)37-40)18-38-19-27-24-10-9-11-25(16-24)43-15-8-7-14-39(21-32(41)36-31(27)20-38)33(42)30-17-34-28-12-5-6-13-29(28)35-30;2-1-3/h5-6,9-13,16-17,27,31H,4,7-8,14-15,18-21H2,1-3H3,(H,36,41);1H,(H,2,3)/t27-,31+;/m1./s1
InChIKeyILBXGFQVXCIJDI-QPPHJREVSA-N
XLogP3.56
TPSA142.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.75
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,6R)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-10-(quinoxaline-2-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one;formic acid with MolForge

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Related Compounds

(2S,6R)-4-(pyrazine-2-carbonyl)-10-(1,2,5-trimethylpyrrole-3-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one
CID 157016478
(2S,6R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-10-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one
CID 156583573
(2S,6R)-10-(3-methylimidazole-4-carbonyl)-4-(oxane-4-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one
CID 164695176
(2S,6R)-4-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-10-[(2-phenyl-1,3-oxazol-4-yl)methyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one
CID 157018210
(2S,6R)-4-(quinoxaline-2-carbonyl)-12-[3-(tetrazol-1-yl)propanoyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155912921
N-[2-[(2S,6R)-4-(2-cyclopentylacetyl)-8-oxo-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]-2-oxoethyl]benzamide
CID 164695311
3-[[(2S,6R)-8-oxo-4-(3-phenylprop-2-enoyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-10-yl]methyl]benzonitrile
CID 171153491
(16R,17S)-11-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-17-methoxy-8-oxa-1,11-diazatricyclo[14.3.1.13,7]henicosa-3(21),4,6-trien-2-one
CID 171689160
(2S,6R)-10-[[3-(2-hydroxyethoxy)phenyl]methyl]-4-[2-(2-methoxyphenyl)acetyl]-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one
CID 164693891
[(3S)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]-quinoxalin-2-ylmethanone
CID 95346427
[2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholin-4-yl]-quinoxalin-2-ylmethanone
CID 127781397
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CID 103629638

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-10-(quinoxaline-2-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one;formic acid?
The IUPAC name of (2S,6R)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-10-(quinoxaline-2-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one;formic acid (CID 163341881) is (2S,6R)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-10-(quinoxaline-2-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one;formic acid.
What is the SMILES notation for (2S,6R)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-10-(quinoxaline-2-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one;formic acid?
The canonical SMILES for (2S,6R)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-10-(quinoxaline-2-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one;formic acid is CCn1nc(C)c(CN2C[C@@H]3NC(=O)CN(C(=O)c4cnc5ccccc5n4)CCCCOc4cccc(c4)[C@H]3C2)c1C.O=CO.
What is the InChIKey of (2S,6R)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-10-(quinoxaline-2-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one;formic acid?
The InChIKey is ILBXGFQVXCIJDI-QPPHJREVSA-N. The full InChI is InChI=1S/C33H39N7O3.CH2O2/c1-4-40-23(3)26(22(2)37-40)18-38-19-27-24-10-9-11-25(16-24)43-15-8-7-14-39(21-32(41)36-31(27)20-38)33(42)30-17-34-28-12-5-6-13-29(28)35-30;2-1-3/h5-6,9-13,16-17,27,31H,4,7-8,14-15,18-21H2,1-3H3,(H,36,41);1H,(H,2,3)/t27-,31+;/m1./s1.
What are the key properties of (2S,6R)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-10-(quinoxaline-2-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one;formic acid?
(2S,6R)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-10-(quinoxaline-2-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one;formic acid has a molecular weight of 627.75 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-10-(quinoxaline-2-carbonyl)-15-oxa-4,7,10-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-8-one;formic acid is sourced from PubChem (CID 163341881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).