14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-10-amine

C22H22N4O2 — CID 73348266

IUPAC14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-10-amine
SMILESNc1cc2cc(c1)Nc1nccc(n1)-c1cccc(c1)COCC=CCOC2
InChIInChI=1S/C22H22N4O2/c23-19-11-17-12-20(13-19)25-22-24-7-6-21(26-22)18-5-3-4-16(10-18)14-27-8-1-2-9-28-15-17/h1-7,10-13H,8-9,14-15,23H2,(H,24,25,26)
InChIKeyLVRXBZNKAGNVHM-UHFFFAOYSA-N
MW374.44 g/mol
LogP4.07
Rot. Bonds

About 14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-10-amine

14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-10-amine (PubChem CID 73348266) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-10-amine.

Molecular Properties

Compound Name14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-10-amine
PubChem CID73348266
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-10-amine
SMILESNc1cc2cc(c1)Nc1nccc(n1)-c1cccc(c1)COCC=CCOC2
InChIInChI=1S/C22H22N4O2/c23-19-11-17-12-20(13-19)25-22-24-7-6-21(26-22)18-5-3-4-16(10-18)14-27-8-1-2-9-28-15-17/h1-7,10-13H,8-9,14-15,23H2,(H,24,25,26)
InChIKeyLVRXBZNKAGNVHM-UHFFFAOYSA-N
XLogP4.07
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-10-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-10-amine?
The IUPAC name of 14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-10-amine (CID 73348266) is 14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-10-amine.
What is the SMILES notation for 14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-10-amine?
The canonical SMILES for 14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-10-amine is Nc1cc2cc(c1)Nc1nccc(n1)-c1cccc(c1)COCC=CCOC2.
What is the InChIKey of 14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-10-amine?
The InChIKey is LVRXBZNKAGNVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c23-19-11-17-12-20(13-19)25-22-24-7-6-21(26-22)18-5-3-4-16(10-18)14-27-8-1-2-9-28-15-17/h1-7,10-13H,8-9,14-15,23H2,(H,24,25,26).
What are the key properties of 14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-10-amine?
14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-10-amine has a molecular weight of 374.44 g/mol, XLogP of 4.07, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-10-amine is sourced from PubChem (CID 73348266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).