3-(hydroxymethyl)-5-[2-[[8-(3-methoxypropyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile

C30H36N6O2 — CID 155110764

About 3-(hydroxymethyl)-5-[2-[[8-(3-methoxypropyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile

3-(hydroxymethyl)-5-[2-[[8-(3-methoxypropyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 155110764) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 3-(hydroxymethyl)-5-[2-[[8-(3-methoxypropyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

• Compound Name: 3-(hydroxymethyl)-5-[2-[[8-(3-methoxypropyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
• PubChem CID: 155110764
• Molecular Formula: C30H36N6O2
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.29
• IUPAC Name: 3-(hydroxymethyl)-5-[2-[[8-(3-methoxypropyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
• SMILES: COCCCc1cc2c(cc1Nc1nccc(-c3cc(C#N)c4c(c3)C(C)(CO)CN4)n1)CCN(C)CC2
• InChI: InChI=1S/C30H36N6O2/c1-30(19-37)18-33-28-24(17-31)14-23(15-25(28)30)26-6-9-32-29(34-26)35-27-16-21-8-11-36(2)10-7-20(21)13-22(27)5-4-12-38-3/h6,9,13-16,33,37H,4-5,7-8,10-12,18-19H2,1-3H3,(H,32,34,35)
• InChIKey: IMIQTHZXTBSBGR-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 106.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-5-[2-[[8-(3-methoxypropyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?

The IUPAC name of 3-(hydroxymethyl)-5-[2-[[8-(3-methoxypropyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 155110764) is 3-(hydroxymethyl)-5-[2-[[8-(3-methoxypropyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile.

What is the SMILES notation for 3-(hydroxymethyl)-5-[2-[[8-(3-methoxypropyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?

The canonical SMILES for 3-(hydroxymethyl)-5-[2-[[8-(3-methoxypropyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile is COCCCc1cc2c(cc1Nc1nccc(-c3cc(C#N)c4c(c3)C(C)(CO)CN4)n1)CCN(C)CC2.

What is the InChIKey of 3-(hydroxymethyl)-5-[2-[[8-(3-methoxypropyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?

The InChIKey is IMIQTHZXTBSBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-30(19-37)18-33-28-24(17-31)14-23(15-25(28)30)26-6-9-32-29(34-26)35-27-16-21-8-11-36(2)10-7-20(21)13-22(27)5-4-12-38-3/h6,9,13-16,33,37H,4-5,7-8,10-12,18-19H2,1-3H3,(H,32,34,35).

What are the key properties of 3-(hydroxymethyl)-5-[2-[[8-(3-methoxypropyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?

3-(hydroxymethyl)-5-[2-[[8-(3-methoxypropyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 512.66 g/mol, XLogP of 4.04, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(hydroxymethyl)-5-[2-[[8-(3-methoxypropyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 155110764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).