formic acid;N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]isoquinoline-1-carboxamide

C33H41N3O4 — CID 11497586

IUPACformic acid;N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]isoquinoline-1-carboxamide
SMILESCC(C)C(=O)c1ccc2c(c1)CCN(CCC1CCC(NC(=O)c3nccc4ccccc34)CC1)CC2.O=CO
InChIInChI=1S/C32H39N3O2.CH2O2/c1-22(2)31(36)27-10-9-24-15-19-35(20-16-26(24)21-27)18-14-23-7-11-28(12-8-23)34-32(37)30-29-6-4-3-5-25(29)13-17-33-30;2-1-3/h3-6,9-10,13,17,21-23,28H,7-8,11-12,14-16,18-20H2,1-2H3,(H,34,37);1H,(H,2,3)
InChIKeyGHZBFOUVVHXUCC-UHFFFAOYSA-N
MW543.71 g/mol
LogP5.55
Rot. Bonds7

About formic acid;N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]isoquinoline-1-carboxamide

formic acid;N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]isoquinoline-1-carboxamide (PubChem CID 11497586) has the molecular formula C33H41N3O4 and a molecular weight of 543.71 g/mol. Its IUPAC name is formic acid;N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound Nameformic acid;N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]isoquinoline-1-carboxamide
PubChem CID11497586
Molecular FormulaC33H41N3O4
Molecular Weight543.71 g/mol
Exact Mass543.31
IUPAC Nameformic acid;N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]isoquinoline-1-carboxamide
SMILESCC(C)C(=O)c1ccc2c(c1)CCN(CCC1CCC(NC(=O)c3nccc4ccccc34)CC1)CC2.O=CO
InChIInChI=1S/C32H39N3O2.CH2O2/c1-22(2)31(36)27-10-9-24-15-19-35(20-16-26(24)21-27)18-14-23-7-11-28(12-8-23)34-32(37)30-29-6-4-3-5-25(29)13-17-33-30;2-1-3/h3-6,9-10,13,17,21-23,28H,7-8,11-12,14-16,18-20H2,1-2H3,(H,34,37);1H,(H,2,3)
InChIKeyGHZBFOUVVHXUCC-UHFFFAOYSA-N
XLogP5.55
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]isoquinoline-1-carboxamide?
The IUPAC name of formic acid;N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]isoquinoline-1-carboxamide (CID 11497586) is formic acid;N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]isoquinoline-1-carboxamide.
What is the SMILES notation for formic acid;N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]isoquinoline-1-carboxamide?
The canonical SMILES for formic acid;N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]isoquinoline-1-carboxamide is CC(C)C(=O)c1ccc2c(c1)CCN(CCC1CCC(NC(=O)c3nccc4ccccc34)CC1)CC2.O=CO.
What is the InChIKey of formic acid;N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]isoquinoline-1-carboxamide?
The InChIKey is GHZBFOUVVHXUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O2.CH2O2/c1-22(2)31(36)27-10-9-24-15-19-35(20-16-26(24)21-27)18-14-23-7-11-28(12-8-23)34-32(37)30-29-6-4-3-5-25(29)13-17-33-30;2-1-3/h3-6,9-10,13,17,21-23,28H,7-8,11-12,14-16,18-20H2,1-2H3,(H,34,37);1H,(H,2,3).
What are the key properties of formic acid;N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]isoquinoline-1-carboxamide?
formic acid;N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]isoquinoline-1-carboxamide has a molecular weight of 543.71 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 11497586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).