16-butyl-2,4-diethyl-3-methylidene-11,18-diazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene

C25H30N2 — CID 126591674

IUPAC16-butyl-2,4-diethyl-3-methylidene-11,18-diazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene
SMILESC=C1C2(CC)c3ccccc3N3c4cccc(CCCC)c4NC3C12CC
InChIInChI=1S/C25H30N2/c1-5-8-12-18-13-11-16-21-22(18)26-23-25(7-3)17(4)24(25,6-2)19-14-9-10-15-20(19)27(21)23/h9-11,13-16,23,26H,4-8,12H2,1-3H3
InChIKeyNEQVBIFKBHKNKB-UHFFFAOYSA-N
MW358.53 g/mol
LogP6.55
Rot. Bonds5

About 16-butyl-2,4-diethyl-3-methylidene-11,18-diazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene

16-butyl-2,4-diethyl-3-methylidene-11,18-diazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene (PubChem CID 126591674) has the molecular formula C25H30N2 and a molecular weight of 358.53 g/mol. Its IUPAC name is 16-butyl-2,4-diethyl-3-methylidene-11,18-diazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene.

Molecular Properties

Compound Name16-butyl-2,4-diethyl-3-methylidene-11,18-diazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene
PubChem CID126591674
Molecular FormulaC25H30N2
Molecular Weight358.53 g/mol
Exact Mass358.24
IUPAC Name16-butyl-2,4-diethyl-3-methylidene-11,18-diazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene
SMILESC=C1C2(CC)c3ccccc3N3c4cccc(CCCC)c4NC3C12CC
InChIInChI=1S/C25H30N2/c1-5-8-12-18-13-11-16-21-22(18)26-23-25(7-3)17(4)24(25,6-2)19-14-9-10-15-20(19)27(21)23/h9-11,13-16,23,26H,4-8,12H2,1-3H3
InChIKeyNEQVBIFKBHKNKB-UHFFFAOYSA-N
XLogP6.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.53
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 16-butyl-2,4-diethyl-3-methylidene-11,18-diazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-butyl-2,4-diethyl-3-methylidene-11,18-diazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene?
The IUPAC name of 16-butyl-2,4-diethyl-3-methylidene-11,18-diazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene (CID 126591674) is 16-butyl-2,4-diethyl-3-methylidene-11,18-diazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene.
What is the SMILES notation for 16-butyl-2,4-diethyl-3-methylidene-11,18-diazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene?
The canonical SMILES for 16-butyl-2,4-diethyl-3-methylidene-11,18-diazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene is C=C1C2(CC)c3ccccc3N3c4cccc(CCCC)c4NC3C12CC.
What is the InChIKey of 16-butyl-2,4-diethyl-3-methylidene-11,18-diazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene?
The InChIKey is NEQVBIFKBHKNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2/c1-5-8-12-18-13-11-16-21-22(18)26-23-25(7-3)17(4)24(25,6-2)19-14-9-10-15-20(19)27(21)23/h9-11,13-16,23,26H,4-8,12H2,1-3H3.
What are the key properties of 16-butyl-2,4-diethyl-3-methylidene-11,18-diazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene?
16-butyl-2,4-diethyl-3-methylidene-11,18-diazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene has a molecular weight of 358.53 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16-butyl-2,4-diethyl-3-methylidene-11,18-diazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene is sourced from PubChem (CID 126591674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).