11-[[3-(2-ethyl-5-methylpyrazol-3-yl)oxiran-2-yl]amino]-2,6-dioxa-10,12-diazatricyclo[8.6.1.013,17]heptadeca-1(16),11,13(17),14-tetraene-15-carboxamide

C22H28N6O4 — CID 163472546

IUPAC11-[[3-(2-ethyl-5-methylpyrazol-3-yl)oxiran-2-yl]amino]-2,6-dioxa-10,12-diazatricyclo[8.6.1.013,17]heptadeca-1(16),11,13(17),14-tetraene-15-carboxamide
SMILESCCn1nc(C)cc1C1OC1Nc1nc2cc(C(N)=O)cc3c2n1CCCOCCCO3
InChIInChI=1S/C22H28N6O4/c1-3-28-16(10-13(2)26-28)19-21(32-19)25-22-24-15-11-14(20(23)29)12-17-18(15)27(22)6-4-7-30-8-5-9-31-17/h10-12,19,21H,3-9H2,1-2H3,(H2,23,29)(H,24,25)
InChIKeyBXSHZYLRYOMTIS-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.36
Rot. Bonds5

About 11-[[3-(2-ethyl-5-methylpyrazol-3-yl)oxiran-2-yl]amino]-2,6-dioxa-10,12-diazatricyclo[8.6.1.013,17]heptadeca-1(16),11,13(17),14-tetraene-15-carboxamide

11-[[3-(2-ethyl-5-methylpyrazol-3-yl)oxiran-2-yl]amino]-2,6-dioxa-10,12-diazatricyclo[8.6.1.013,17]heptadeca-1(16),11,13(17),14-tetraene-15-carboxamide (PubChem CID 163472546) has the molecular formula C22H28N6O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is 11-[[3-(2-ethyl-5-methylpyrazol-3-yl)oxiran-2-yl]amino]-2,6-dioxa-10,12-diazatricyclo[8.6.1.013,17]heptadeca-1(16),11,13(17),14-tetraene-15-carboxamide.

Molecular Properties

Compound Name11-[[3-(2-ethyl-5-methylpyrazol-3-yl)oxiran-2-yl]amino]-2,6-dioxa-10,12-diazatricyclo[8.6.1.013,17]heptadeca-1(16),11,13(17),14-tetraene-15-carboxamide
PubChem CID163472546
Molecular FormulaC22H28N6O4
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC Name11-[[3-(2-ethyl-5-methylpyrazol-3-yl)oxiran-2-yl]amino]-2,6-dioxa-10,12-diazatricyclo[8.6.1.013,17]heptadeca-1(16),11,13(17),14-tetraene-15-carboxamide
SMILESCCn1nc(C)cc1C1OC1Nc1nc2cc(C(N)=O)cc3c2n1CCCOCCCO3
InChIInChI=1S/C22H28N6O4/c1-3-28-16(10-13(2)26-28)19-21(32-19)25-22-24-15-11-14(20(23)29)12-17-18(15)27(22)6-4-7-30-8-5-9-31-17/h10-12,19,21H,3-9H2,1-2H3,(H2,23,29)(H,24,25)
InChIKeyBXSHZYLRYOMTIS-UHFFFAOYSA-N
XLogP2.36
TPSA121.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 11-[[3-(2-ethyl-5-methylpyrazol-3-yl)oxiran-2-yl]amino]-2,6-dioxa-10,12-diazatricyclo[8.6.1.013,17]heptadeca-1(16),11,13(17),14-tetraene-15-carboxamide with MolForge

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Related Compounds

11-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-6-methyl-2-oxa-6,10,12-triazatricyclo[8.6.1.013,17]heptadeca-1(16),11,13(17),14-tetraene-15-carboxamide
CID 155021049
(5S)-11-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methyl-2,6-dioxa-10,12-diazatricyclo[8.6.1.013,17]heptadeca-1(16),11,13(17),14-tetraene-15-carboxylic acid
CID 155020962
2-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 155456457
13-[4-[6-acetyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraen-13-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.5.1.04,14]tetradeca-2,4(14),5,7-tetraene-6-carboxamide
CID 163686898
2-[(4-ethenyl-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 156543717
methyl (3E)-21-carbamoyl-25-[(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)amino]-7-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-11-carboxylate
CID 154957582
(3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-16-(1-methylazetidin-3-yl)-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-11,21-dicarboxamide
CID 155146472
11-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-6-oxa-2-thia-10,12-diazatricyclo[8.6.1.013,17]heptadeca-1(16),11,13(17),14-tetraene-15-carboxylic acid
CID 155021201
(3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-N-[3-(4-fluoropiperidin-1-yl)propyl]-21-formyl-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-11-carboxamide
CID 175619634
3-[[(3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-formyl-14,18-dioxa-1,6,8,24-tetrazapentacyclo[17.6.1.16,9.023,26.013,27]heptacosa-3,7,9(27),10,12,19,21,23(26),24-nonaene-11-carbonyl]amino]propanoic acid
CID 175619248
2-ethyl-5-methylpyrazole-3-carbaldehyde;methyl 2-(methylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate;prop-1-ene
CID 153387183
(3E)-18-ethyl-39-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-8-methoxy-16-oxo-21,25,32-trioxa-1,6,13,15,18,19,28,38-octazaheptacyclo[31.6.1.117,20.06,14.07,12.023,28.037,40]hentetraconta-3,7(12),8,10,13,17(41),19,33,35,37(40),38-undecaene-10,35-dicarboxamide
CID 137253466

Frequently Asked Questions

What is the IUPAC name of 11-[[3-(2-ethyl-5-methylpyrazol-3-yl)oxiran-2-yl]amino]-2,6-dioxa-10,12-diazatricyclo[8.6.1.013,17]heptadeca-1(16),11,13(17),14-tetraene-15-carboxamide?
The IUPAC name of 11-[[3-(2-ethyl-5-methylpyrazol-3-yl)oxiran-2-yl]amino]-2,6-dioxa-10,12-diazatricyclo[8.6.1.013,17]heptadeca-1(16),11,13(17),14-tetraene-15-carboxamide (CID 163472546) is 11-[[3-(2-ethyl-5-methylpyrazol-3-yl)oxiran-2-yl]amino]-2,6-dioxa-10,12-diazatricyclo[8.6.1.013,17]heptadeca-1(16),11,13(17),14-tetraene-15-carboxamide.
What is the SMILES notation for 11-[[3-(2-ethyl-5-methylpyrazol-3-yl)oxiran-2-yl]amino]-2,6-dioxa-10,12-diazatricyclo[8.6.1.013,17]heptadeca-1(16),11,13(17),14-tetraene-15-carboxamide?
The canonical SMILES for 11-[[3-(2-ethyl-5-methylpyrazol-3-yl)oxiran-2-yl]amino]-2,6-dioxa-10,12-diazatricyclo[8.6.1.013,17]heptadeca-1(16),11,13(17),14-tetraene-15-carboxamide is CCn1nc(C)cc1C1OC1Nc1nc2cc(C(N)=O)cc3c2n1CCCOCCCO3.
What is the InChIKey of 11-[[3-(2-ethyl-5-methylpyrazol-3-yl)oxiran-2-yl]amino]-2,6-dioxa-10,12-diazatricyclo[8.6.1.013,17]heptadeca-1(16),11,13(17),14-tetraene-15-carboxamide?
The InChIKey is BXSHZYLRYOMTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4/c1-3-28-16(10-13(2)26-28)19-21(32-19)25-22-24-15-11-14(20(23)29)12-17-18(15)27(22)6-4-7-30-8-5-9-31-17/h10-12,19,21H,3-9H2,1-2H3,(H2,23,29)(H,24,25).
What are the key properties of 11-[[3-(2-ethyl-5-methylpyrazol-3-yl)oxiran-2-yl]amino]-2,6-dioxa-10,12-diazatricyclo[8.6.1.013,17]heptadeca-1(16),11,13(17),14-tetraene-15-carboxamide?
11-[[3-(2-ethyl-5-methylpyrazol-3-yl)oxiran-2-yl]amino]-2,6-dioxa-10,12-diazatricyclo[8.6.1.013,17]heptadeca-1(16),11,13(17),14-tetraene-15-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[3-(2-ethyl-5-methylpyrazol-3-yl)oxiran-2-yl]amino]-2,6-dioxa-10,12-diazatricyclo[8.6.1.013,17]heptadeca-1(16),11,13(17),14-tetraene-15-carboxamide is sourced from PubChem (CID 163472546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).