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

C22H29N7O3 — CID 155021049

IUPAC11-[(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
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1CCCN(C)CCCO3
InChIInChI=1S/C22H29N7O3/c1-4-29-17(11-14(2)26-29)21(31)25-22-24-16-12-15(20(23)30)13-18-19(16)28(22)9-5-7-27(3)8-6-10-32-18/h11-13H,4-10H2,1-3H3,(H2,23,30)(H,24,25,31)
InChIKeyWCNDLPAEMIEEQU-UHFFFAOYSA-N
MW439.52 g/mol
LogP2.02
Rot. Bonds4

About 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

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 (PubChem CID 155021049) has the molecular formula C22H29N7O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-[(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
PubChem CID155021049
Molecular FormulaC22H29N7O3
Molecular Weight439.52 g/mol
Exact Mass439.23
IUPAC Name11-[(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
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1CCCN(C)CCCO3
InChIInChI=1S/C22H29N7O3/c1-4-29-17(11-14(2)26-29)21(31)25-22-24-16-12-15(20(23)30)13-18-19(16)28(22)9-5-7-27(3)8-6-10-32-18/h11-13H,4-10H2,1-3H3,(H2,23,30)(H,24,25,31)
InChIKeyWCNDLPAEMIEEQU-UHFFFAOYSA-N
XLogP2.02
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(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
(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
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
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
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
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
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
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
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
(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)-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
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-(2-methoxyethyl)-11-methyl-1,3,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 156543661

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1CCCN(C)CCCO3.
What is the InChIKey of 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?
The InChIKey is WCNDLPAEMIEEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O3/c1-4-29-17(11-14(2)26-29)21(31)25-22-24-16-12-15(20(23)30)13-18-19(16)28(22)9-5-7-27(3)8-6-10-32-18/h11-13H,4-10H2,1-3H3,(H2,23,30)(H,24,25,31).
What are the key properties of 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?
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 has a molecular weight of 439.52 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155021049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).