cyclohex-3-en-1-yl-[(2R,7R)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-8,10,12(21),15,17,19-hexaen-5-yl]methanone

C26H28N2O — CID 22797160

IUPACcyclohex-3-en-1-yl-[(2R,7R)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-8,10,12(21),15,17,19-hexaen-5-yl]methanone
SMILESO=C(C1CC=CCC1)N1CC[C@@H]2[C@@H](C1)c1cccc3c1N2c1ccccc1CC3
InChIInChI=1S/C26H28N2O/c29-26(20-8-2-1-3-9-20)27-16-15-24-22(17-27)21-11-6-10-19-14-13-18-7-4-5-12-23(18)28(24)25(19)21/h1-2,4-7,10-12,20,22,24H,3,8-9,13-17H2/t20?,22-,24+/m0/s1
InChIKeyBDLUPLOQORWUTJ-GBGBMPJPSA-N
MW384.52 g/mol
LogP4.98
Rot. Bonds1

About cyclohex-3-en-1-yl-[(2R,7R)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-8,10,12(21),15,17,19-hexaen-5-yl]methanone

cyclohex-3-en-1-yl-[(2R,7R)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-8,10,12(21),15,17,19-hexaen-5-yl]methanone (PubChem CID 22797160) has the molecular formula C26H28N2O and a molecular weight of 384.52 g/mol. Its IUPAC name is cyclohex-3-en-1-yl-[(2R,7R)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-8,10,12(21),15,17,19-hexaen-5-yl]methanone.

Molecular Properties

Compound Namecyclohex-3-en-1-yl-[(2R,7R)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-8,10,12(21),15,17,19-hexaen-5-yl]methanone
PubChem CID22797160
Molecular FormulaC26H28N2O
Molecular Weight384.52 g/mol
Exact Mass384.22
IUPAC Namecyclohex-3-en-1-yl-[(2R,7R)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-8,10,12(21),15,17,19-hexaen-5-yl]methanone
SMILESO=C(C1CC=CCC1)N1CC[C@@H]2[C@@H](C1)c1cccc3c1N2c1ccccc1CC3
InChIInChI=1S/C26H28N2O/c29-26(20-8-2-1-3-9-20)27-16-15-24-22(17-27)21-11-6-10-19-14-13-18-7-4-5-12-23(18)28(24)25(19)21/h1-2,4-7,10-12,20,22,24H,3,8-9,13-17H2/t20?,22-,24+/m0/s1
InChIKeyBDLUPLOQORWUTJ-GBGBMPJPSA-N
XLogP4.98
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohex-3-en-1-yl-[(2R,7R)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-8,10,12(21),15,17,19-hexaen-5-yl]methanone?
The IUPAC name of cyclohex-3-en-1-yl-[(2R,7R)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-8,10,12(21),15,17,19-hexaen-5-yl]methanone (CID 22797160) is cyclohex-3-en-1-yl-[(2R,7R)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-8,10,12(21),15,17,19-hexaen-5-yl]methanone.
What is the SMILES notation for cyclohex-3-en-1-yl-[(2R,7R)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-8,10,12(21),15,17,19-hexaen-5-yl]methanone?
The canonical SMILES for cyclohex-3-en-1-yl-[(2R,7R)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-8,10,12(21),15,17,19-hexaen-5-yl]methanone is O=C(C1CC=CCC1)N1CC[C@@H]2[C@@H](C1)c1cccc3c1N2c1ccccc1CC3.
What is the InChIKey of cyclohex-3-en-1-yl-[(2R,7R)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-8,10,12(21),15,17,19-hexaen-5-yl]methanone?
The InChIKey is BDLUPLOQORWUTJ-GBGBMPJPSA-N. The full InChI is InChI=1S/C26H28N2O/c29-26(20-8-2-1-3-9-20)27-16-15-24-22(17-27)21-11-6-10-19-14-13-18-7-4-5-12-23(18)28(24)25(19)21/h1-2,4-7,10-12,20,22,24H,3,8-9,13-17H2/t20?,22-,24+/m0/s1.
What are the key properties of cyclohex-3-en-1-yl-[(2R,7R)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-8,10,12(21),15,17,19-hexaen-5-yl]methanone?
cyclohex-3-en-1-yl-[(2R,7R)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-8,10,12(21),15,17,19-hexaen-5-yl]methanone has a molecular weight of 384.52 g/mol, XLogP of 4.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-3-en-1-yl-[(2R,7R)-1,5-diazapentacyclo[10.8.1.02,7.08,21.015,20]henicosa-8,10,12(21),15,17,19-hexaen-5-yl]methanone is sourced from PubChem (CID 22797160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).