2-(3,4-dimethoxyphenyl)-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

C28H26N2O3 — CID 54584995

IUPAC2-(3,4-dimethoxyphenyl)-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)cc1OC
InChIInChI=1S/C28H26N2O3/c1-31-21-13-12-17(15-23(21)32-2)24-25-18-8-4-3-7-16(18)11-14-22(25)33-28-26(24)27(29)19-9-5-6-10-20(19)30-28/h3-4,7-8,11-15,24H,5-6,9-10H2,1-2H3,(H2,29,30)
InChIKeyKFJSZOXQHHFOPN-UHFFFAOYSA-N
MW438.53 g/mol
LogP6.00
Rot. Bonds3

About 2-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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 54584995) has the molecular formula C28H26N2O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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 CID54584995
Molecular FormulaC28H26N2O3
Molecular Weight438.53 g/mol
Exact Mass438.19
IUPAC Name2-(3,4-dimethoxyphenyl)-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)cc1OC
InChIInChI=1S/C28H26N2O3/c1-31-21-13-12-17(15-23(21)32-2)24-25-18-8-4-3-7-16(18)11-14-22(25)33-28-26(24)27(29)19-9-5-6-10-20(19)30-28/h3-4,7-8,11-15,24H,5-6,9-10H2,1-2H3,(H2,29,30)
InChIKeyKFJSZOXQHHFOPN-UHFFFAOYSA-N
XLogP6.00
TPSA66.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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 54584995) is 2-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-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 KFJSZOXQHHFOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3/c1-31-21-13-12-17(15-23(21)32-2)24-25-18-8-4-3-7-16(18)11-14-22(25)33-28-26(24)27(29)19-9-5-6-10-20(19)30-28/h3-4,7-8,11-15,24H,5-6,9-10H2,1-2H3,(H2,29,30).
What are the key properties of 2-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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 438.53 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-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 54584995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).