5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide

C30H37N5O4 — CID 134172155

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2nc(C3CC4(C)O[C@@](C)(C3)C3OC(C)(C)O[C@@H]34)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C30H37N5O4/c1-27(2)11-9-17(10-12-27)22-21(35-26(36)25-32-16-19(15-31)33-25)8-7-20(34-22)18-13-29(5)23-24(30(6,14-18)39-29)38-28(3,4)37-23/h7-9,16,18,23-24H,10-14H2,1-6H3,(H,32,33)(H,35,36)/t18?,23-,24?,29?,30-/m0/s1
InChIKeyKQBWZHVBJLXMFF-OZHLNJFCSA-N
MW531.66 g/mol
LogP5.47
Rot. Bonds4

About 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide (PubChem CID 134172155) has the molecular formula C30H37N5O4 and a molecular weight of 531.66 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
PubChem CID134172155
Molecular FormulaC30H37N5O4
Molecular Weight531.66 g/mol
Exact Mass531.28
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2nc(C3CC4(C)O[C@@](C)(C3)C3OC(C)(C)O[C@@H]34)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C30H37N5O4/c1-27(2)11-9-17(10-12-27)22-21(35-26(36)25-32-16-19(15-31)33-25)8-7-20(34-22)18-13-29(5)23-24(30(6,14-18)39-29)38-28(3,4)37-23/h7-9,16,18,23-24H,10-14H2,1-6H3,(H,32,33)(H,35,36)/t18?,23-,24?,29?,30-/m0/s1
InChIKeyKQBWZHVBJLXMFF-OZHLNJFCSA-N
XLogP5.47
TPSA122.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide (CID 134172155) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2nc(C3CC4(C)O[C@@](C)(C3)C3OC(C)(C)O[C@@H]34)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide?
The InChIKey is KQBWZHVBJLXMFF-OZHLNJFCSA-N. The full InChI is InChI=1S/C30H37N5O4/c1-27(2)11-9-17(10-12-27)22-21(35-26(36)25-32-16-19(15-31)33-25)8-7-20(34-22)18-13-29(5)23-24(30(6,14-18)39-29)38-28(3,4)37-23/h7-9,16,18,23-24H,10-14H2,1-6H3,(H,32,33)(H,35,36)/t18?,23-,24?,29?,30-/m0/s1.
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide has a molecular weight of 531.66 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-[(2S,7S)-1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl]-3-pyridinyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 134172155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).