N,N,3-trimethyl-4-[1-[[1-methyl-4-[methyl(propyl)boranyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide

C28H37BN4O — CID 177356436

About N,N,3-trimethyl-4-[1-[[1-methyl-4-[methyl(propyl)boranyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide

N,N,3-trimethyl-4-[1-[[1-methyl-4-[methyl(propyl)boranyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide (PubChem CID 177356436) has the molecular formula C28H37BN4O and a molecular weight of 456.44 g/mol. Its IUPAC name is N,N,3-trimethyl-4-[1-[[1-methyl-4-[methyl(propyl)boranyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide.

Molecular Properties

• Compound Name: N,N,3-trimethyl-4-[1-[[1-methyl-4-[methyl(propyl)boranyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
• PubChem CID: 177356436
• Molecular Formula: C28H37BN4O
• Molecular Weight: 456.44 g/mol
• Exact Mass: 456.31
• IUPAC Name: N,N,3-trimethyl-4-[1-[[1-methyl-4-[methyl(propyl)boranyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide
• SMILES: CCCB(C)c1ccnc2c1cc(CN1CC=C(c3ccc(C(=O)N(C)C)cc3C)CC1)n2C
• InChI: InChI=1S/C28H37BN4O/c1-7-13-29(3)26-10-14-30-27-25(26)18-23(32(27)6)19-33-15-11-21(12-16-33)24-9-8-22(17-20(24)2)28(34)31(4)5/h8-11,14,17-18H,7,12-13,15-16,19H2,1-6H3
• InChIKey: CANHRINAKJHTKQ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 41.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.44
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N,3-trimethyl-4-[1-[[1-methyl-4-[methyl(propyl)boranyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?

The IUPAC name of N,N,3-trimethyl-4-[1-[[1-methyl-4-[methyl(propyl)boranyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide (CID 177356436) is N,N,3-trimethyl-4-[1-[[1-methyl-4-[methyl(propyl)boranyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide.

What is the SMILES notation for N,N,3-trimethyl-4-[1-[[1-methyl-4-[methyl(propyl)boranyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?

The canonical SMILES for N,N,3-trimethyl-4-[1-[[1-methyl-4-[methyl(propyl)boranyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide is CCCB(C)c1ccnc2c1cc(CN1CC=C(c3ccc(C(=O)N(C)C)cc3C)CC1)n2C.

What is the InChIKey of N,N,3-trimethyl-4-[1-[[1-methyl-4-[methyl(propyl)boranyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?

The InChIKey is CANHRINAKJHTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37BN4O/c1-7-13-29(3)26-10-14-30-27-25(26)18-23(32(27)6)19-33-15-11-21(12-16-33)24-9-8-22(17-20(24)2)28(34)31(4)5/h8-11,14,17-18H,7,12-13,15-16,19H2,1-6H3.

What are the key properties of N,N,3-trimethyl-4-[1-[[1-methyl-4-[methyl(propyl)boranyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide?

N,N,3-trimethyl-4-[1-[[1-methyl-4-[methyl(propyl)boranyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide has a molecular weight of 456.44 g/mol, XLogP of 4.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,3-trimethyl-4-[1-[[1-methyl-4-[methyl(propyl)boranyl]pyrrolo[2,3-b]pyridin-2-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzamide is sourced from PubChem (CID 177356436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).