4-(5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaen-23-yl)butan-1-amine

C22H24N2O4 — CID 19034003

IUPAC4-(5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaen-23-yl)butan-1-amine
SMILESNCCCCN1C2Cc3cc4c(cc3C1Cc1cc3c(cc12)OCO3)OCO4
InChIInChI=1S/C22H24N2O4/c23-3-1-2-4-24-17-5-13-7-19-21(27-11-25-19)9-15(13)18(24)6-14-8-20-22(10-16(14)17)28-12-26-20/h7-10,17-18H,1-6,11-12,23H2
InChIKeyFZCAOWLEBYYBRQ-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.08
Rot. Bonds4

About 4-(5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaen-23-yl)butan-1-amine

4-(5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaen-23-yl)butan-1-amine (PubChem CID 19034003) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is 4-(5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaen-23-yl)butan-1-amine.

Molecular Properties

Compound Name4-(5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaen-23-yl)butan-1-amine
PubChem CID19034003
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name4-(5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaen-23-yl)butan-1-amine
SMILESNCCCCN1C2Cc3cc4c(cc3C1Cc1cc3c(cc12)OCO3)OCO4
InChIInChI=1S/C22H24N2O4/c23-3-1-2-4-24-17-5-13-7-19-21(27-11-25-19)9-15(13)18(24)6-14-8-20-22(10-16(14)17)28-12-26-20/h7-10,17-18H,1-6,11-12,23H2
InChIKeyFZCAOWLEBYYBRQ-UHFFFAOYSA-N
XLogP3.08
TPSA66.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaen-23-yl)butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaen-23-yl)butan-1-amine?
The IUPAC name of 4-(5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaen-23-yl)butan-1-amine (CID 19034003) is 4-(5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaen-23-yl)butan-1-amine.
What is the SMILES notation for 4-(5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaen-23-yl)butan-1-amine?
The canonical SMILES for 4-(5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaen-23-yl)butan-1-amine is NCCCCN1C2Cc3cc4c(cc3C1Cc1cc3c(cc12)OCO3)OCO4.
What is the InChIKey of 4-(5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaen-23-yl)butan-1-amine?
The InChIKey is FZCAOWLEBYYBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c23-3-1-2-4-24-17-5-13-7-19-21(27-11-25-19)9-15(13)18(24)6-14-8-20-22(10-16(14)17)28-12-26-20/h7-10,17-18H,1-6,11-12,23H2.
What are the key properties of 4-(5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaen-23-yl)butan-1-amine?
4-(5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaen-23-yl)butan-1-amine has a molecular weight of 380.44 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,7,16,18-tetraoxa-23-azahexacyclo[10.10.1.02,10.04,8.013,21.015,19]tricosa-2,4(8),9,13,15(19),20-hexaen-23-yl)butan-1-amine is sourced from PubChem (CID 19034003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).