N-[5-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]amino]-5-oxopentyl]benzamide

C30H39N3O2 — CID 11670069

IUPACN-[5-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]amino]-5-oxopentyl]benzamide
SMILESO=C(CCCCNC(=O)c1ccccc1)NC1CCC(CCN2C3CCC2c2ccccc23)CC1
InChIInChI=1S/C30H39N3O2/c34-29(12-6-7-20-31-30(35)23-8-2-1-3-9-23)32-24-15-13-22(14-16-24)19-21-33-27-17-18-28(33)26-11-5-4-10-25(26)27/h1-5,8-11,22,24,27-28H,6-7,12-21H2,(H,31,35)(H,32,34)
InChIKeyGSSRCWDDDLCTLZ-UHFFFAOYSA-N
MW473.66 g/mol
LogP5.54
Rot. Bonds10

About N-[5-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]amino]-5-oxopentyl]benzamide

N-[5-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]amino]-5-oxopentyl]benzamide (PubChem CID 11670069) has the molecular formula C30H39N3O2 and a molecular weight of 473.66 g/mol. Its IUPAC name is N-[5-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]amino]-5-oxopentyl]benzamide.

Molecular Properties

Compound NameN-[5-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]amino]-5-oxopentyl]benzamide
PubChem CID11670069
Molecular FormulaC30H39N3O2
Molecular Weight473.66 g/mol
Exact Mass473.30
IUPAC NameN-[5-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]amino]-5-oxopentyl]benzamide
SMILESO=C(CCCCNC(=O)c1ccccc1)NC1CCC(CCN2C3CCC2c2ccccc23)CC1
InChIInChI=1S/C30H39N3O2/c34-29(12-6-7-20-31-30(35)23-8-2-1-3-9-23)32-24-15-13-22(14-16-24)19-21-33-27-17-18-28(33)26-11-5-4-10-25(26)27/h1-5,8-11,22,24,27-28H,6-7,12-21H2,(H,31,35)(H,32,34)
InChIKeyGSSRCWDDDLCTLZ-UHFFFAOYSA-N
XLogP5.54
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.66
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]amino]-5-oxopentyl]benzamide?
The IUPAC name of N-[5-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]amino]-5-oxopentyl]benzamide (CID 11670069) is N-[5-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]amino]-5-oxopentyl]benzamide.
What is the SMILES notation for N-[5-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]amino]-5-oxopentyl]benzamide?
The canonical SMILES for N-[5-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]amino]-5-oxopentyl]benzamide is O=C(CCCCNC(=O)c1ccccc1)NC1CCC(CCN2C3CCC2c2ccccc23)CC1.
What is the InChIKey of N-[5-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]amino]-5-oxopentyl]benzamide?
The InChIKey is GSSRCWDDDLCTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O2/c34-29(12-6-7-20-31-30(35)23-8-2-1-3-9-23)32-24-15-13-22(14-16-24)19-21-33-27-17-18-28(33)26-11-5-4-10-25(26)27/h1-5,8-11,22,24,27-28H,6-7,12-21H2,(H,31,35)(H,32,34).
What are the key properties of N-[5-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]amino]-5-oxopentyl]benzamide?
N-[5-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]amino]-5-oxopentyl]benzamide has a molecular weight of 473.66 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-[2-(11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl)ethyl]cyclohexyl]amino]-5-oxopentyl]benzamide is sourced from PubChem (CID 11670069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).