2-(4-methoxyphenyl)-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-22-amine

C27H24N2O2 — CID 54580072

IUPAC2-(4-methoxyphenyl)-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-22-amine
SMILESCOc1ccc(C2c3c(nc4c(c3N)CCCC4)Oc3ccc4ccccc4c32)cc1
InChIInChI=1S/C27H24N2O2/c1-30-18-13-10-17(11-14-18)23-24-19-7-3-2-6-16(19)12-15-22(24)31-27-25(23)26(28)20-8-4-5-9-21(20)29-27/h2-3,6-7,10-15,23H,4-5,8-9H2,1H3,(H2,28,29)
InChIKeyGZKOZWKZCQCMFW-UHFFFAOYSA-N
MW408.50 g/mol
LogP5.99
Rot. Bonds2

About 2-(4-methoxyphenyl)-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-22-amine

2-(4-methoxyphenyl)-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-22-amine (PubChem CID 54580072) has the molecular formula C27H24N2O2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-22-amine.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-22-amine
PubChem CID54580072
Molecular FormulaC27H24N2O2
Molecular Weight408.50 g/mol
Exact Mass408.18
IUPAC Name2-(4-methoxyphenyl)-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-22-amine
SMILESCOc1ccc(C2c3c(nc4c(c3N)CCCC4)Oc3ccc4ccccc4c32)cc1
InChIInChI=1S/C27H24N2O2/c1-30-18-13-10-17(11-14-18)23-24-19-7-3-2-6-16(19)12-15-22(24)31-27-25(23)26(28)20-8-4-5-9-21(20)29-27/h2-3,6-7,10-15,23H,4-5,8-9H2,1H3,(H2,28,29)
InChIKeyGZKOZWKZCQCMFW-UHFFFAOYSA-N
XLogP5.99
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-methoxyphenyl)-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-22-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-22-amine?
The IUPAC name of 2-(4-methoxyphenyl)-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-22-amine (CID 54580072) is 2-(4-methoxyphenyl)-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-22-amine.
What is the SMILES notation for 2-(4-methoxyphenyl)-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-22-amine?
The canonical SMILES for 2-(4-methoxyphenyl)-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-22-amine is COc1ccc(C2c3c(nc4c(c3N)CCCC4)Oc3ccc4ccccc4c32)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-22-amine?
The InChIKey is GZKOZWKZCQCMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O2/c1-30-18-13-10-17(11-14-18)23-24-19-7-3-2-6-16(19)12-15-22(24)31-27-25(23)26(28)20-8-4-5-9-21(20)29-27/h2-3,6-7,10-15,23H,4-5,8-9H2,1H3,(H2,28,29).
What are the key properties of 2-(4-methoxyphenyl)-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-22-amine?
2-(4-methoxyphenyl)-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-22-amine has a molecular weight of 408.50 g/mol, XLogP of 5.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-13-oxa-15-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-22-amine is sourced from PubChem (CID 54580072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).