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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-(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
SMILESCOCCCc1cc2c(cc1Nc1nccc(-c3cc(C#N)c4c(c3)C(C)(CO)CN4)n1)CCN(C)CC2
InChIInChI=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)
InChIKeyIMIQTHZXTBSBGR-UHFFFAOYSA-N
MW512.66 g/mol
LogP4.04
Rot. Bonds8

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 Name3-(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 CID155110764
Molecular FormulaC30H36N6O2
Molecular Weight512.66 g/mol
Exact Mass512.29
IUPAC Name3-(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
SMILESCOCCCc1cc2c(cc1Nc1nccc(-c3cc(C#N)c4c(c3)C(C)(CO)CN4)n1)CCN(C)CC2
InChIInChI=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)
InChIKeyIMIQTHZXTBSBGR-UHFFFAOYSA-N
XLogP4.04
TPSA106.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).

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