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

C31H41N5O4 — CID 123515320

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

N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl)-3-pyridinyl]-5-[(methylideneamino)methyl]-1H-imidazole-2-carboxamide (PubChem CID 123515320) has the molecular formula C31H41N5O4 and a molecular weight of 547.70 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl)-3-pyridinyl]-5-[(methylideneamino)methyl]-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl)-3-pyridinyl]-5-[(methylideneamino)methyl]-1H-imidazole-2-carboxamide
• PubChem CID: 123515320
• Molecular Formula: C31H41N5O4
• Molecular Weight: 547.70 g/mol
• Exact Mass: 547.32
• IUPAC Name: N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl)-3-pyridinyl]-5-[(methylideneamino)methyl]-1H-imidazole-2-carboxamide
• SMILES: C=NCc1cnc(C(=O)Nc2ccc(C3CC4(C)OC(C)(C3)C3OC(C)(C)OC34)nc2C2=CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/C31H41N5O4/c1-28(2)12-10-18(11-13-28)23-22(36-27(37)26-33-17-20(34-26)16-32-7)9-8-21(35-23)19-14-30(5)24-25(31(6,15-19)40-30)39-29(3,4)38-24/h8-10,17,19,24-25H,7,11-16H2,1-6H3,(H,33,34)(H,36,37)
• InChIKey: CIBVXJIFSUACKS-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 110.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.70
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl)-3-pyridinyl]-5-[(methylideneamino)methyl]-1H-imidazole-2-carboxamide?

The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl)-3-pyridinyl]-5-[(methylideneamino)methyl]-1H-imidazole-2-carboxamide (CID 123515320) is N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl)-3-pyridinyl]-5-[(methylideneamino)methyl]-1H-imidazole-2-carboxamide.

What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl)-3-pyridinyl]-5-[(methylideneamino)methyl]-1H-imidazole-2-carboxamide?

The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl)-3-pyridinyl]-5-[(methylideneamino)methyl]-1H-imidazole-2-carboxamide is C=NCc1cnc(C(=O)Nc2ccc(C3CC4(C)OC(C)(C3)C3OC(C)(C)OC34)nc2C2=CCC(C)(C)CC2)[nH]1.

What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl)-3-pyridinyl]-5-[(methylideneamino)methyl]-1H-imidazole-2-carboxamide?

The InChIKey is CIBVXJIFSUACKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O4/c1-28(2)12-10-18(11-13-28)23-22(36-27(37)26-33-17-20(34-26)16-32-7)9-8-21(35-23)19-14-30(5)24-25(31(6,15-19)40-30)39-29(3,4)38-24/h8-10,17,19,24-25H,7,11-16H2,1-6H3,(H,33,34)(H,36,37).

What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl)-3-pyridinyl]-5-[(methylideneamino)methyl]-1H-imidazole-2-carboxamide?

N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl)-3-pyridinyl]-5-[(methylideneamino)methyl]-1H-imidazole-2-carboxamide has a molecular weight of 547.70 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(1,4,4,7-tetramethyl-3,5,11-trioxatricyclo[5.3.1.02,6]undecan-9-yl)-3-pyridinyl]-5-[(methylideneamino)methyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 123515320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).