2-pyridin-3-yl-N-[1-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]benzamide

C30H35N3O — CID 68886474

IUPAC2-pyridin-3-yl-N-[1-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]benzamide
SMILESO=C(NC1(CCN2CCc3ccccc3CC2)CCCCC1)c1ccccc1-c1cccnc1
InChIInChI=1S/C30H35N3O/c34-29(28-13-5-4-12-27(28)26-11-8-19-31-23-26)32-30(16-6-1-7-17-30)18-22-33-20-14-24-9-2-3-10-25(24)15-21-33/h2-5,8-13,19,23H,1,6-7,14-18,20-22H2,(H,32,34)
InChIKeyGMDPNTSORWEEDO-UHFFFAOYSA-N
MW453.63 g/mol
LogP5.67
Rot. Bonds6

About 2-pyridin-3-yl-N-[1-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]benzamide

2-pyridin-3-yl-N-[1-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]benzamide (PubChem CID 68886474) has the molecular formula C30H35N3O and a molecular weight of 453.63 g/mol. Its IUPAC name is 2-pyridin-3-yl-N-[1-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]benzamide.

Molecular Properties

Compound Name2-pyridin-3-yl-N-[1-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]benzamide
PubChem CID68886474
Molecular FormulaC30H35N3O
Molecular Weight453.63 g/mol
Exact Mass453.28
IUPAC Name2-pyridin-3-yl-N-[1-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]benzamide
SMILESO=C(NC1(CCN2CCc3ccccc3CC2)CCCCC1)c1ccccc1-c1cccnc1
InChIInChI=1S/C30H35N3O/c34-29(28-13-5-4-12-27(28)26-11-8-19-31-23-26)32-30(16-6-1-7-17-30)18-22-33-20-14-24-9-2-3-10-25(24)15-21-33/h2-5,8-13,19,23H,1,6-7,14-18,20-22H2,(H,32,34)
InChIKeyGMDPNTSORWEEDO-UHFFFAOYSA-N
XLogP5.67
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.63
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-pyridin-3-yl-N-[1-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]benzamide?
The IUPAC name of 2-pyridin-3-yl-N-[1-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]benzamide (CID 68886474) is 2-pyridin-3-yl-N-[1-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]benzamide.
What is the SMILES notation for 2-pyridin-3-yl-N-[1-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]benzamide?
The canonical SMILES for 2-pyridin-3-yl-N-[1-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]benzamide is O=C(NC1(CCN2CCc3ccccc3CC2)CCCCC1)c1ccccc1-c1cccnc1.
What is the InChIKey of 2-pyridin-3-yl-N-[1-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]benzamide?
The InChIKey is GMDPNTSORWEEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O/c34-29(28-13-5-4-12-27(28)26-11-8-19-31-23-26)32-30(16-6-1-7-17-30)18-22-33-20-14-24-9-2-3-10-25(24)15-21-33/h2-5,8-13,19,23H,1,6-7,14-18,20-22H2,(H,32,34).
What are the key properties of 2-pyridin-3-yl-N-[1-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]benzamide?
2-pyridin-3-yl-N-[1-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]benzamide has a molecular weight of 453.63 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-3-yl-N-[1-[2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]cyclohexyl]benzamide is sourced from PubChem (CID 68886474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).