(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

C19H23N7O2 — CID 166765422

IUPAC(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
SMILESCC[C@H]1CNc2cc(C(N)=O)cc3nc(NC(=O)c4cc(C)nn4CC)n1c23
InChIInChI=1S/C19H23N7O2/c1-4-12-9-21-13-7-11(17(20)27)8-14-16(13)26(12)19(22-14)23-18(28)15-6-10(3)24-25(15)5-2/h6-8,12,21H,4-5,9H2,1-3H3,(H2,20,27)(H,22,23,28)/t12-/m0/s1
InChIKeyIGBKUGJJQRTEED-LBPRGKRZSA-N
MW381.44 g/mol
LogP2.29
Rot. Bonds5

About (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

(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 (PubChem CID 166765422) has the molecular formula C19H23N7O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166765422
Molecular FormulaC19H23N7O2
Molecular Weight381.44 g/mol
Exact Mass381.19
IUPAC Name(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
SMILESCC[C@H]1CNc2cc(C(N)=O)cc3nc(NC(=O)c4cc(C)nn4CC)n1c23
InChIInChI=1S/C19H23N7O2/c1-4-12-9-21-13-7-11(17(20)27)8-14-16(13)26(12)19(22-14)23-18(28)15-6-10(3)24-25(15)5-2/h6-8,12,21H,4-5,9H2,1-3H3,(H2,20,27)(H,22,23,28)/t12-/m0/s1
InChIKeyIGBKUGJJQRTEED-LBPRGKRZSA-N
XLogP2.29
TPSA119.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

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
ethyl 6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazole-4-carboxylate
CID 146812859
4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enylcarbamic acid
CID 146315852
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxy-1-prop-2-enylbenzimidazole-5-carboxamide
CID 131986640
3-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-propylbenzimidazol-4-yl]prop-2-ynylcarbamic acid
CID 175117303
1-(cyclopropylmethyl)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-methoxypropoxy)benzimidazole-5-carboxamide
CID 166646858
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
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-methoxyethoxy)-1-[(E)-pent-2-enyl]benzimidazole-5-carboxamide
CID 163561264
1-(3-aminopropyl)-7-(cyclopropylmethoxy)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
CID 175550915
(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
(11S)-11-[3-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-hydroxyethoxy)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 147369065
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@H]1CNc2cc(C(N)=O)cc3nc(NC(=O)c4cc(C)nn4CC)n1c23.
What is the InChIKey of (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?
The InChIKey is IGBKUGJJQRTEED-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H23N7O2/c1-4-12-9-21-13-7-11(17(20)27)8-14-16(13)26(12)19(22-14)23-18(28)15-6-10(3)24-25(15)5-2/h6-8,12,21H,4-5,9H2,1-3H3,(H2,20,27)(H,22,23,28)/t12-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 381.44 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166765422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).