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

C29H39N3O4 — CID 11634620

IUPACformic acid;N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]pyridine-4-carboxamide
SMILESCC(C)C(=O)c1ccc2c(c1)CCN(CCC1CCC(NC(=O)c3ccncc3)CC1)CC2.O=CO
InChIInChI=1S/C28H37N3O2.CH2O2/c1-20(2)27(32)25-6-5-22-12-17-31(18-13-24(22)19-25)16-11-21-3-7-26(8-4-21)30-28(33)23-9-14-29-15-10-23;2-1-3/h5-6,9-10,14-15,19-21,26H,3-4,7-8,11-13,16-18H2,1-2H3,(H,30,33);1H,(H,2,3)
InChIKeyYOHYSGXHSVGRMQ-UHFFFAOYSA-N
MW493.65 g/mol
LogP4.40
Rot. Bonds7

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

formic acid;N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]pyridine-4-carboxamide (PubChem CID 11634620) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 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]pyridine-4-carboxamide.

Molecular Properties

Compound Nameformic acid;N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]pyridine-4-carboxamide
PubChem CID11634620
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC Nameformic acid;N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]pyridine-4-carboxamide
SMILESCC(C)C(=O)c1ccc2c(c1)CCN(CCC1CCC(NC(=O)c3ccncc3)CC1)CC2.O=CO
InChIInChI=1S/C28H37N3O2.CH2O2/c1-20(2)27(32)25-6-5-22-12-17-31(18-13-24(22)19-25)16-11-21-3-7-26(8-4-21)30-28(33)23-9-14-29-15-10-23;2-1-3/h5-6,9-10,14-15,19-21,26H,3-4,7-8,11-13,16-18H2,1-2H3,(H,30,33);1H,(H,2,3)
InChIKeyYOHYSGXHSVGRMQ-UHFFFAOYSA-N
XLogP4.40
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

formic acid;N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]isoquinoline-1-carboxamide
CID 11497586
2-(dimethylamino)-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]benzamide
CID 11684571
N-[2-[[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]-2-oxoethyl]pyridine-3-carboxamide
CID 11577574
2,8-dimethyl-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]quinoline-5-carboxamide
CID 11663671
3-[(4-methylphenyl)sulfonylamino]-N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]propanamide
CID 68900296
formic acid;3-[(4-methylphenyl)sulfonyl-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]amino]propanamide
CID 11498156
N-(1-propylpiperidin-4-yl)pyridine-4-carboxamide
CID 17249951
N-[4-[2-(7-pyrazin-2-yl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]-3-pyrazol-1-ylbenzamide;hydrochloride
CID 44534559
N-(1-propan-2-ylpiperidin-4-yl)pyridine-4-carboxamide
CID 25236647
N-(1-ethylpiperidin-4-yl)pyridine-4-carboxamide
CID 17249927
[3-[2-[4-[[3-(5-methyl-1,3-oxazol-2-yl)benzoyl]amino]cyclohexyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] methanesulfonate
CID 11410258
4-[(4-propylcyclohexyl)carbamoyl]benzoic acid
CID 61409748

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]pyridine-4-carboxamide?
The IUPAC name of formic acid;N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]pyridine-4-carboxamide (CID 11634620) is formic acid;N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]pyridine-4-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]pyridine-4-carboxamide?
The canonical SMILES for formic acid;N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]pyridine-4-carboxamide is CC(C)C(=O)c1ccc2c(c1)CCN(CCC1CCC(NC(=O)c3ccncc3)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]pyridine-4-carboxamide?
The InChIKey is YOHYSGXHSVGRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O2.CH2O2/c1-20(2)27(32)25-6-5-22-12-17-31(18-13-24(22)19-25)16-11-21-3-7-26(8-4-21)30-28(33)23-9-14-29-15-10-23;2-1-3/h5-6,9-10,14-15,19-21,26H,3-4,7-8,11-13,16-18H2,1-2H3,(H,30,33);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]pyridine-4-carboxamide?
formic acid;N-[4-[2-[7-(2-methylpropanoyl)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]pyridine-4-carboxamide has a molecular weight of 493.65 g/mol, XLogP of 4.40, 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]pyridine-4-carboxamide is sourced from PubChem (CID 11634620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).