2-(3,4,5-trimethoxyphenyl)-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

C29H28N2O4 — CID 54585943

IUPAC2-(3,4,5-trimethoxyphenyl)-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
SMILESCOc1cc(C2c3c(nc4c(c3N)CCCC4)Oc3ccc4ccccc4c32)cc(OC)c1OC
InChIInChI=1S/C29H28N2O4/c1-32-22-14-17(15-23(33-2)28(22)34-3)24-25-18-9-5-4-8-16(18)12-13-21(25)35-29-26(24)27(30)19-10-6-7-11-20(19)31-29/h4-5,8-9,12-15,24H,6-7,10-11H2,1-3H3,(H2,30,31)
InChIKeyDDZQZFCLNJWTRS-UHFFFAOYSA-N
MW468.55 g/mol
LogP6.01
Rot. Bonds4

About 2-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-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 54585943) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is 2-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-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 CID54585943
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Name2-(3,4,5-trimethoxyphenyl)-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
SMILESCOc1cc(C2c3c(nc4c(c3N)CCCC4)Oc3ccc4ccccc4c32)cc(OC)c1OC
InChIInChI=1S/C29H28N2O4/c1-32-22-14-17(15-23(33-2)28(22)34-3)24-25-18-9-5-4-8-16(18)12-13-21(25)35-29-26(24)27(30)19-10-6-7-11-20(19)31-29/h4-5,8-9,12-15,24H,6-7,10-11H2,1-3H3,(H2,30,31)
InChIKeyDDZQZFCLNJWTRS-UHFFFAOYSA-N
XLogP6.01
TPSA75.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-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 54585943) is 2-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-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 COc1cc(C2c3c(nc4c(c3N)CCCC4)Oc3ccc4ccccc4c32)cc(OC)c1OC.
What is the InChIKey of 2-(3,4,5-trimethoxyphenyl)-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 DDZQZFCLNJWTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-32-22-14-17(15-23(33-2)28(22)34-3)24-25-18-9-5-4-8-16(18)12-13-21(25)35-29-26(24)27(30)19-10-6-7-11-20(19)31-29/h4-5,8-9,12-15,24H,6-7,10-11H2,1-3H3,(H2,30,31).
What are the key properties of 2-(3,4,5-trimethoxyphenyl)-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-(3,4,5-trimethoxyphenyl)-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 468.55 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trimethoxyphenyl)-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 54585943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).