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(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

C22H27N5O5 — CID 155020962

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(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
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)O)cc3c2n1CCCO[C@@H](C)CCO3
InChIInChI=1S/C22H27N5O5/c1-4-27-17(10-13(2)25-27)20(28)24-22-23-16-11-15(21(29)30)12-18-19(16)26(22)7-5-8-31-14(3)6-9-32-18/h10-12,14H,4-9H2,1-3H3,(H,29,30)(H,23,24,28)/t14-/m0/s1
InChIKeyJIJYYCIEXMREHM-AWEZNQCLSA-N
MW441.49 g/mol
LogP3.09
Rot. Bonds4

About (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

(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 (PubChem CID 155020962) has the molecular formula C22H27N5O5 and a molecular weight of 441.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155020962
Molecular FormulaC22H27N5O5
Molecular Weight441.49 g/mol
Exact Mass441.20
IUPAC Name(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
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)O)cc3c2n1CCCO[C@@H](C)CCO3
InChIInChI=1S/C22H27N5O5/c1-4-27-17(10-13(2)25-27)20(28)24-22-23-16-11-15(21(29)30)12-18-19(16)26(22)7-5-8-31-14(3)6-9-32-18/h10-12,14H,4-9H2,1-3H3,(H,29,30)(H,23,24,28)/t14-/m0/s1
InChIKeyJIJYYCIEXMREHM-AWEZNQCLSA-N
XLogP3.09
TPSA120.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(=O)O)cc3c2n1CCCO[C@@H](C)CCO3.
What is the InChIKey of (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?
The InChIKey is JIJYYCIEXMREHM-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H27N5O5/c1-4-27-17(10-13(2)25-27)20(28)24-22-23-16-11-15(21(29)30)12-18-19(16)26(22)7-5-8-31-14(3)6-9-32-18/h10-12,14H,4-9H2,1-3H3,(H,29,30)(H,23,24,28)/t14-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 441.49 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155020962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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