(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

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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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
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
(11S)-11-[(E)-4-[(11S)-6-carboxy-2-(2,2-dimethylpropanoylamino)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylic acid
CID 162784577
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
(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
(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
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
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
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
N-[(10S)-6-cyano-10-(hydroxymethyl)-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]-2-ethyl-5-methylpyrazole-3-carboxamide
CID 146416181
methyl (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate
CID 153387250
1-[3-[[(3E)-7,25-bis[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-21-methyl-16-(3-oxa-8-azabicyclo[3.2.1]octan-8-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-carbonyl]amino]propyl]pyrazole-4-carboxylic acid
CID 175619516

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).