(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(5-methyl-4a,7a-dihydropyrrolo[3,4-b]pyridin-7-ylidene)methyl]-4-phenyl-1H-pyrrole-3-carboxylate

C30H35N3O2 — CID 59480095

About (2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(5-methyl-4a,7a-dihydropyrrolo[3,4-b]pyridin-7-ylidene)methyl]-4-phenyl-1H-pyrrole-3-carboxylate

(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(5-methyl-4a,7a-dihydropyrrolo[3,4-b]pyridin-7-ylidene)methyl]-4-phenyl-1H-pyrrole-3-carboxylate (PubChem CID 59480095) has the molecular formula C30H35N3O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(5-methyl-4a,7a-dihydropyrrolo[3,4-b]pyridin-7-ylidene)methyl]-4-phenyl-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: (2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(5-methyl-4a,7a-dihydropyrrolo[3,4-b]pyridin-7-ylidene)methyl]-4-phenyl-1H-pyrrole-3-carboxylate
• PubChem CID: 59480095
• Molecular Formula: C30H35N3O2
• Molecular Weight: 469.63 g/mol
• Exact Mass: 469.27
• IUPAC Name: (2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(5-methyl-4a,7a-dihydropyrrolo[3,4-b]pyridin-7-ylidene)methyl]-4-phenyl-1H-pyrrole-3-carboxylate
• SMILES: CC1=N/C(=C\c2[nH]c(C)c(C(=O)OC3C(C)CC(C)CC3C)c2-c2ccccc2)C2N=CC=CC12
• InChI: InChI=1S/C30H35N3O2/c1-17-14-18(2)29(19(3)15-17)35-30(34)26-21(5)33-24(27(26)22-10-7-6-8-11-22)16-25-28-23(20(4)32-25)12-9-13-31-28/h6-13,16-19,23,28-29,33H,14-15H2,1-5H3/b25-16-
• InChIKey: VXJOJCODAPHFMZ-XYGWBWBKSA-N
• XLogP: 6.66
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.63
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(5-methyl-4a,7a-dihydropyrrolo[3,4-b]pyridin-7-ylidene)methyl]-4-phenyl-1H-pyrrole-3-carboxylate?

The IUPAC name of (2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(5-methyl-4a,7a-dihydropyrrolo[3,4-b]pyridin-7-ylidene)methyl]-4-phenyl-1H-pyrrole-3-carboxylate (CID 59480095) is (2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(5-methyl-4a,7a-dihydropyrrolo[3,4-b]pyridin-7-ylidene)methyl]-4-phenyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(5-methyl-4a,7a-dihydropyrrolo[3,4-b]pyridin-7-ylidene)methyl]-4-phenyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for (2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(5-methyl-4a,7a-dihydropyrrolo[3,4-b]pyridin-7-ylidene)methyl]-4-phenyl-1H-pyrrole-3-carboxylate is CC1=N/C(=C\c2[nH]c(C)c(C(=O)OC3C(C)CC(C)CC3C)c2-c2ccccc2)C2N=CC=CC12.

What is the InChIKey of (2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(5-methyl-4a,7a-dihydropyrrolo[3,4-b]pyridin-7-ylidene)methyl]-4-phenyl-1H-pyrrole-3-carboxylate?

The InChIKey is VXJOJCODAPHFMZ-XYGWBWBKSA-N. The full InChI is InChI=1S/C30H35N3O2/c1-17-14-18(2)29(19(3)15-17)35-30(34)26-21(5)33-24(27(26)22-10-7-6-8-11-22)16-25-28-23(20(4)32-25)12-9-13-31-28/h6-13,16-19,23,28-29,33H,14-15H2,1-5H3/b25-16-.

What are the key properties of (2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(5-methyl-4a,7a-dihydropyrrolo[3,4-b]pyridin-7-ylidene)methyl]-4-phenyl-1H-pyrrole-3-carboxylate?

(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(5-methyl-4a,7a-dihydropyrrolo[3,4-b]pyridin-7-ylidene)methyl]-4-phenyl-1H-pyrrole-3-carboxylate has a molecular weight of 469.63 g/mol, XLogP of 6.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(5-methyl-4a,7a-dihydropyrrolo[3,4-b]pyridin-7-ylidene)methyl]-4-phenyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 59480095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).