2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-methyl-11-[[methyl(2-phenylethyl)amino]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

C28H33N7O3 — CID 146405713

IUPAC2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-methyl-11-[[methyl(2-phenylethyl)amino]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1C(C)(CN(C)CCc1ccccc1)CO3
InChIInChI=1S/C28H33N7O3/c1-5-34-22(13-18(2)32-34)26(37)31-27-30-21-14-20(25(29)36)15-23-24(21)35(27)28(3,17-38-23)16-33(4)12-11-19-9-7-6-8-10-19/h6-10,13-15H,5,11-12,16-17H2,1-4H3,(H2,29,36)(H,30,31,37)
InChIKeyONGDRIFSJABJHT-UHFFFAOYSA-N
MW515.62 g/mol
LogP3.19
Rot. Bonds9

About 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-methyl-11-[[methyl(2-phenylethyl)amino]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-methyl-11-[[methyl(2-phenylethyl)amino]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (PubChem CID 146405713) has the molecular formula C28H33N7O3 and a molecular weight of 515.62 g/mol. Its IUPAC name is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-methyl-11-[[methyl(2-phenylethyl)amino]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.

Molecular Properties

Compound Name2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-methyl-11-[[methyl(2-phenylethyl)amino]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
PubChem CID146405713
Molecular FormulaC28H33N7O3
Molecular Weight515.62 g/mol
Exact Mass515.26
IUPAC Name2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-methyl-11-[[methyl(2-phenylethyl)amino]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1C(C)(CN(C)CCc1ccccc1)CO3
InChIInChI=1S/C28H33N7O3/c1-5-34-22(13-18(2)32-34)26(37)31-27-30-21-14-20(25(29)36)15-23-24(21)35(27)28(3,17-38-23)16-33(4)12-11-19-9-7-6-8-10-19/h6-10,13-15H,5,11-12,16-17H2,1-4H3,(H2,29,36)(H,30,31,37)
InChIKeyONGDRIFSJABJHT-UHFFFAOYSA-N
XLogP3.19
TPSA120.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-methyl-11-[[methyl(2-phenylethyl)amino]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide with MolForge

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Related Compounds

benzyl N-[3-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]propyl]carbamate
CID 156543699
pyridin-2-ylmethyl N-[(E)-3-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]prop-2-enyl]carbamate
CID 146416210
(11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-[4-[[(E)-3-phenylprop-2-enoyl]amino]butyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 146416368
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
(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
(11S)-2-[[4-[2-[2-[5-[(5-carbamoyl-1-methylbenzimidazol-2-yl)carbamoyl]-3-methylpyrazol-1-yl]ethyl-methylamino]ethyl]-1-ethyl-3-methylpyrazole-5-carbonyl]amino]-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 146436106
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
(11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-[3-[(5-phenyl-1H-imidazol-2-yl)amino]propyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 146416125
(11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-[4-[[(E)-3-pyridin-2-ylprop-2-enoyl]amino]butyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 146416367
1-[4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-phenylmethoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 175358559
(11S)-11-[3-[5-carbamoyl-7-[3-(dimethylamino)propoxy]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]propyl]-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-carboxamide
CID 146435681
(11R)-11-[3-(4-carbamoyl-2-nitroanilino)propyl]-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-carboxamide
CID 171717189

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-methyl-11-[[methyl(2-phenylethyl)amino]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
The IUPAC name of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-methyl-11-[[methyl(2-phenylethyl)amino]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (CID 146405713) is 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-methyl-11-[[methyl(2-phenylethyl)amino]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.
What is the SMILES notation for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-methyl-11-[[methyl(2-phenylethyl)amino]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
The canonical SMILES for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-methyl-11-[[methyl(2-phenylethyl)amino]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1C(C)(CN(C)CCc1ccccc1)CO3.
What is the InChIKey of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-methyl-11-[[methyl(2-phenylethyl)amino]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
The InChIKey is ONGDRIFSJABJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3/c1-5-34-22(13-18(2)32-34)26(37)31-27-30-21-14-20(25(29)36)15-23-24(21)35(27)28(3,17-38-23)16-33(4)12-11-19-9-7-6-8-10-19/h6-10,13-15H,5,11-12,16-17H2,1-4H3,(H2,29,36)(H,30,31,37).
What are the key properties of 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-methyl-11-[[methyl(2-phenylethyl)amino]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-methyl-11-[[methyl(2-phenylethyl)amino]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide has a molecular weight of 515.62 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-methyl-11-[[methyl(2-phenylethyl)amino]methyl]-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is sourced from PubChem (CID 146405713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).