(11S)-2-[(2-ethyl-5-methyl-1,5-dihydropyrazole-3-carbonyl)amino]-9-methyl-11-prop-2-enyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

C21H27N7O2 — CID 153387263

IUPAC(11S)-2-[(2-ethyl-5-methyl-1,5-dihydropyrazole-3-carbonyl)amino]-9-methyl-11-prop-2-enyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
SMILESC=CC[C@H]1CN(C)c2cc(C(N)=O)cc3nc(NC(=O)C4=CC(C)NN4CC)n1c23
InChIInChI=1S/C21H27N7O2/c1-5-7-14-11-26(4)16-10-13(19(22)29)9-15-18(16)28(14)21(23-15)24-20(30)17-8-12(3)25-27(17)6-2/h5,8-10,12,14,25H,1,6-7,11H2,2-4H3,(H2,22,29)(H,23,24,30)/t12?,14-/m0/s1
InChIKeyZIRLEIBRCZROLJ-PYMCNQPYSA-N
MW409.49 g/mol
LogP1.75
Rot. Bonds6

About (11S)-2-[(2-ethyl-5-methyl-1,5-dihydropyrazole-3-carbonyl)amino]-9-methyl-11-prop-2-enyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide

(11S)-2-[(2-ethyl-5-methyl-1,5-dihydropyrazole-3-carbonyl)amino]-9-methyl-11-prop-2-enyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (PubChem CID 153387263) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is (11S)-2-[(2-ethyl-5-methyl-1,5-dihydropyrazole-3-carbonyl)amino]-9-methyl-11-prop-2-enyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.

Molecular Properties

Compound Name(11S)-2-[(2-ethyl-5-methyl-1,5-dihydropyrazole-3-carbonyl)amino]-9-methyl-11-prop-2-enyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
PubChem CID153387263
Molecular FormulaC21H27N7O2
Molecular Weight409.49 g/mol
Exact Mass409.22
IUPAC Name(11S)-2-[(2-ethyl-5-methyl-1,5-dihydropyrazole-3-carbonyl)amino]-9-methyl-11-prop-2-enyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
SMILESC=CC[C@H]1CN(C)c2cc(C(N)=O)cc3nc(NC(=O)C4=CC(C)NN4CC)n1c23
InChIInChI=1S/C21H27N7O2/c1-5-7-14-11-26(4)16-10-13(19(22)29)9-15-18(16)28(14)21(23-15)24-20(30)17-8-12(3)25-27(17)6-2/h5,8-10,12,14,25H,1,6-7,11H2,2-4H3,(H2,22,29)(H,23,24,30)/t12?,14-/m0/s1
InChIKeyZIRLEIBRCZROLJ-PYMCNQPYSA-N
XLogP1.75
TPSA108.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (11S)-2-[(2-ethyl-5-methyl-1,5-dihydropyrazole-3-carbonyl)amino]-9-methyl-11-prop-2-enyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide with MolForge

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Related Compounds

(11S)-9-butyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-prop-2-enyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[(Z)-4-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-(3-methoxypropyl)-1,3,9-triazatricyclo[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-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-11-[(E)-4-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-(3-methoxypropyl)-1,3,9-triazatricyclo[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-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide;(11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-11-prop-2-enyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 163941112
(11S)-11-[(Z)-4-[(11S)-6-carbamoyl-2-[[2-[4-[5-[[(11S)-6-carbamoyl-11-[(E)-4-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-(3-methoxypropyl)-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]but-2-enyl]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-2-yl]carbamoyl]-3-methylpyrazol-1-yl]butyl]-5-methylpyrazole-3-carbonyl]amino]-9-(3-methoxypropyl)-1,3,9-triazatricyclo[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-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 154937219
(11R)-2-(methylamino)-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 153387221
(11S)-2-[(5-methyl-2-propylpyrazole-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-carboxamide
CID 148687643
benzyl N-[3-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]propyl]carbamate
CID 146416498
(11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]propyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 146436025
(11S)-11-ethyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 166765422
(11S)-2-[[hydroxy-(5-methyl-2-propylpyrazol-3-yl)methyl]amino]-11-prop-2-enyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 166765444
(11S)-11-[(E)-3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-hydroxypropoxy)benzimidazol-1-yl]prop-1-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide
CID 146436374
methyl (11S)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-9-methyl-11-[3-(phenylmethoxycarbonylamino)propyl]-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxylate
CID 146416496
(11S)-11-(3-aminopropyl)-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 146416179
2-[(1-ethyl-4-fluoro-3-methylpyrazole-5-carbonyl)amino]-9-methyl-1,3,9-triazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraene-6-carboxamide
CID 146416173

Frequently Asked Questions

What is the IUPAC name of (11S)-2-[(2-ethyl-5-methyl-1,5-dihydropyrazole-3-carbonyl)amino]-9-methyl-11-prop-2-enyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
The IUPAC name of (11S)-2-[(2-ethyl-5-methyl-1,5-dihydropyrazole-3-carbonyl)amino]-9-methyl-11-prop-2-enyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide (CID 153387263) is (11S)-2-[(2-ethyl-5-methyl-1,5-dihydropyrazole-3-carbonyl)amino]-9-methyl-11-prop-2-enyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide.
What is the SMILES notation for (11S)-2-[(2-ethyl-5-methyl-1,5-dihydropyrazole-3-carbonyl)amino]-9-methyl-11-prop-2-enyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
The canonical SMILES for (11S)-2-[(2-ethyl-5-methyl-1,5-dihydropyrazole-3-carbonyl)amino]-9-methyl-11-prop-2-enyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is C=CC[C@H]1CN(C)c2cc(C(N)=O)cc3nc(NC(=O)C4=CC(C)NN4CC)n1c23.
What is the InChIKey of (11S)-2-[(2-ethyl-5-methyl-1,5-dihydropyrazole-3-carbonyl)amino]-9-methyl-11-prop-2-enyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
The InChIKey is ZIRLEIBRCZROLJ-PYMCNQPYSA-N. The full InChI is InChI=1S/C21H27N7O2/c1-5-7-14-11-26(4)16-10-13(19(22)29)9-15-18(16)28(14)21(23-15)24-20(30)17-8-12(3)25-27(17)6-2/h5,8-10,12,14,25H,1,6-7,11H2,2-4H3,(H2,22,29)(H,23,24,30)/t12?,14-/m0/s1.
What are the key properties of (11S)-2-[(2-ethyl-5-methyl-1,5-dihydropyrazole-3-carbonyl)amino]-9-methyl-11-prop-2-enyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide?
(11S)-2-[(2-ethyl-5-methyl-1,5-dihydropyrazole-3-carbonyl)amino]-9-methyl-11-prop-2-enyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 1.75, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (11S)-2-[(2-ethyl-5-methyl-1,5-dihydropyrazole-3-carbonyl)amino]-9-methyl-11-prop-2-enyl-1,3,9-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-6-carboxamide is sourced from PubChem (CID 153387263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).