N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-4-oxo-4-phenylbut-2-enamide

About N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-4-oxo-4-phenylbut-2-enamide

N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-4-oxo-4-phenylbut-2-enamide (PubChem CID 87868976) has the molecular formula C28H32N2O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-4-oxo-4-phenylbut-2-enamide.

Molecular Properties

Compound Name	N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-4-oxo-4-phenylbut-2-enamide
PubChem CID	87868976
Molecular Formula	C28H32N2O2
Molecular Weight	428.58 g/mol
Exact Mass	428.25
IUPAC Name	N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-4-oxo-4-phenylbut-2-enamide
SMILES	O=C(C=CC(=O)c1ccccc1)NC1CCC(CCN2[C@@H]3CC[C@H]2c2ccccc23)CC1
InChI	InChI=1S/C28H32N2O2/c31-27(21-6-2-1-3-7-21)16-17-28(32)29-22-12-10-20(11-13-22)18-19-30-25-14-15-26(30)24-9-5-4-8-23(24)25/h1-9,16-17,20,22,25-26H,10-15,18-19H2,(H,29,32)/t20?,22?,25-,26+
InChIKey	ZKCCDXGGJKMZMR-JCTZRPPSSA-N
XLogP	5.38
TPSA	49.41 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	7
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.58
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-4-oxo-4-phenylbut-2-enamide?

The IUPAC name of N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-4-oxo-4-phenylbut-2-enamide (CID 87868976) is N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-4-oxo-4-phenylbut-2-enamide.

What is the SMILES notation for N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-4-oxo-4-phenylbut-2-enamide?

The canonical SMILES for N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-4-oxo-4-phenylbut-2-enamide is O=C(C=CC(=O)c1ccccc1)NC1CCC(CCN2[C@@H]3CC[C@H]2c2ccccc23)CC1.

What is the InChIKey of N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-4-oxo-4-phenylbut-2-enamide?

The InChIKey is ZKCCDXGGJKMZMR-JCTZRPPSSA-N. The full InChI is InChI=1S/C28H32N2O2/c31-27(21-6-2-1-3-7-21)16-17-28(32)29-22-12-10-20(11-13-22)18-19-30-25-14-15-26(30)24-9-5-4-8-23(24)25/h1-9,16-17,20,22,25-26H,10-15,18-19H2,(H,29,32)/t20?,22?,25-,26+.

What are the key properties of N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-4-oxo-4-phenylbut-2-enamide?

N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-4-oxo-4-phenylbut-2-enamide has a molecular weight of 428.58 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-4-oxo-4-phenylbut-2-enamide is sourced from PubChem (CID 87868976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).