2-[10-(2-aminoethyl)-3,10-diazapentacyclo[10.6.6.25,8.013,18.019,24]hexacosa-1(18),5,7,12,14,16,19,21,23,25-decaen-3-yl]ethanamine

C28H32N4 — CID 101223276

IUPAC2-[10-(2-aminoethyl)-3,10-diazapentacyclo[10.6.6.25,8.013,18.019,24]hexacosa-1(18),5,7,12,14,16,19,21,23,25-decaen-3-yl]ethanamine
SMILESNCCN1Cc2ccc(cc2)CN(CCN)Cc2c3ccccc3c(c3ccccc23)C1
InChIInChI=1S/C28H32N4/c29-13-15-31-17-21-9-11-22(12-10-21)18-32(16-14-30)20-28-24-6-2-1-5-23(24)27(19-31)25-7-3-4-8-26(25)28/h1-12H,13-20,29-30H2
InChIKeyWAJPALISPQTQIA-UHFFFAOYSA-N
MW424.59 g/mol
LogP4.23
Rot. Bonds4

About 2-[10-(2-aminoethyl)-3,10-diazapentacyclo[10.6.6.25,8.013,18.019,24]hexacosa-1(18),5,7,12,14,16,19,21,23,25-decaen-3-yl]ethanamine

2-[10-(2-aminoethyl)-3,10-diazapentacyclo[10.6.6.25,8.013,18.019,24]hexacosa-1(18),5,7,12,14,16,19,21,23,25-decaen-3-yl]ethanamine (PubChem CID 101223276) has the molecular formula C28H32N4 and a molecular weight of 424.59 g/mol. Its IUPAC name is 2-[10-(2-aminoethyl)-3,10-diazapentacyclo[10.6.6.25,8.013,18.019,24]hexacosa-1(18),5,7,12,14,16,19,21,23,25-decaen-3-yl]ethanamine.

Molecular Properties

Compound Name2-[10-(2-aminoethyl)-3,10-diazapentacyclo[10.6.6.25,8.013,18.019,24]hexacosa-1(18),5,7,12,14,16,19,21,23,25-decaen-3-yl]ethanamine
PubChem CID101223276
Molecular FormulaC28H32N4
Molecular Weight424.59 g/mol
Exact Mass424.26
IUPAC Name2-[10-(2-aminoethyl)-3,10-diazapentacyclo[10.6.6.25,8.013,18.019,24]hexacosa-1(18),5,7,12,14,16,19,21,23,25-decaen-3-yl]ethanamine
SMILESNCCN1Cc2ccc(cc2)CN(CCN)Cc2c3ccccc3c(c3ccccc23)C1
InChIInChI=1S/C28H32N4/c29-13-15-31-17-21-9-11-22(12-10-21)18-32(16-14-30)20-28-24-6-2-1-5-23(24)27(19-31)25-7-3-4-8-26(25)28/h1-12H,13-20,29-30H2
InChIKeyWAJPALISPQTQIA-UHFFFAOYSA-N
XLogP4.23
TPSA58.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[10-(2-aminoethyl)-3,10-diazapentacyclo[10.6.6.25,8.013,18.019,24]hexacosa-1(18),5,7,12,14,16,19,21,23,25-decaen-3-yl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[10-(2-aminoethyl)-3,10-diazapentacyclo[10.6.6.25,8.013,18.019,24]hexacosa-1(18),5,7,12,14,16,19,21,23,25-decaen-3-yl]ethanamine?
The IUPAC name of 2-[10-(2-aminoethyl)-3,10-diazapentacyclo[10.6.6.25,8.013,18.019,24]hexacosa-1(18),5,7,12,14,16,19,21,23,25-decaen-3-yl]ethanamine (CID 101223276) is 2-[10-(2-aminoethyl)-3,10-diazapentacyclo[10.6.6.25,8.013,18.019,24]hexacosa-1(18),5,7,12,14,16,19,21,23,25-decaen-3-yl]ethanamine.
What is the SMILES notation for 2-[10-(2-aminoethyl)-3,10-diazapentacyclo[10.6.6.25,8.013,18.019,24]hexacosa-1(18),5,7,12,14,16,19,21,23,25-decaen-3-yl]ethanamine?
The canonical SMILES for 2-[10-(2-aminoethyl)-3,10-diazapentacyclo[10.6.6.25,8.013,18.019,24]hexacosa-1(18),5,7,12,14,16,19,21,23,25-decaen-3-yl]ethanamine is NCCN1Cc2ccc(cc2)CN(CCN)Cc2c3ccccc3c(c3ccccc23)C1.
What is the InChIKey of 2-[10-(2-aminoethyl)-3,10-diazapentacyclo[10.6.6.25,8.013,18.019,24]hexacosa-1(18),5,7,12,14,16,19,21,23,25-decaen-3-yl]ethanamine?
The InChIKey is WAJPALISPQTQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4/c29-13-15-31-17-21-9-11-22(12-10-21)18-32(16-14-30)20-28-24-6-2-1-5-23(24)27(19-31)25-7-3-4-8-26(25)28/h1-12H,13-20,29-30H2.
What are the key properties of 2-[10-(2-aminoethyl)-3,10-diazapentacyclo[10.6.6.25,8.013,18.019,24]hexacosa-1(18),5,7,12,14,16,19,21,23,25-decaen-3-yl]ethanamine?
2-[10-(2-aminoethyl)-3,10-diazapentacyclo[10.6.6.25,8.013,18.019,24]hexacosa-1(18),5,7,12,14,16,19,21,23,25-decaen-3-yl]ethanamine has a molecular weight of 424.59 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(2-aminoethyl)-3,10-diazapentacyclo[10.6.6.25,8.013,18.019,24]hexacosa-1(18),5,7,12,14,16,19,21,23,25-decaen-3-yl]ethanamine is sourced from PubChem (CID 101223276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).