13-(3,4,5-trimethoxyphenyl)-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine

C29H28N2O4 — CID 66573531

IUPAC13-(3,4,5-trimethoxyphenyl)-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine
SMILESCOc1cc(C2c3ccc4ccccc4c3Oc3nc4c(c(N)c32)CCCC4)cc(OC)c1OC
InChIInChI=1S/C29H28N2O4/c1-32-22-14-17(15-23(33-2)28(22)34-3)24-20-13-12-16-8-4-5-9-18(16)27(20)35-29-25(24)26(30)19-10-6-7-11-21(19)31-29/h4-5,8-9,12-15,24H,6-7,10-11H2,1-3H3,(H2,30,31)
InChIKeyPTNYBRUJEDAMDK-UHFFFAOYSA-N
MW468.55 g/mol
LogP6.01
Rot. Bonds4

About 13-(3,4,5-trimethoxyphenyl)-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine

13-(3,4,5-trimethoxyphenyl)-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine (PubChem CID 66573531) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is 13-(3,4,5-trimethoxyphenyl)-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine.

Molecular Properties

Compound Name13-(3,4,5-trimethoxyphenyl)-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine
PubChem CID66573531
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Name13-(3,4,5-trimethoxyphenyl)-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine
SMILESCOc1cc(C2c3ccc4ccccc4c3Oc3nc4c(c(N)c32)CCCC4)cc(OC)c1OC
InChIInChI=1S/C29H28N2O4/c1-32-22-14-17(15-23(33-2)28(22)34-3)24-20-13-12-16-8-4-5-9-18(16)27(20)35-29-25(24)26(30)19-10-6-7-11-21(19)31-29/h4-5,8-9,12-15,24H,6-7,10-11H2,1-3H3,(H2,30,31)
InChIKeyPTNYBRUJEDAMDK-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 13-(3,4,5-trimethoxyphenyl)-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-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 13-(3,4,5-trimethoxyphenyl)-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine?
The IUPAC name of 13-(3,4,5-trimethoxyphenyl)-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine (CID 66573531) is 13-(3,4,5-trimethoxyphenyl)-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine.
What is the SMILES notation for 13-(3,4,5-trimethoxyphenyl)-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine?
The canonical SMILES for 13-(3,4,5-trimethoxyphenyl)-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine is COc1cc(C2c3ccc4ccccc4c3Oc3nc4c(c(N)c32)CCCC4)cc(OC)c1OC.
What is the InChIKey of 13-(3,4,5-trimethoxyphenyl)-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine?
The InChIKey is PTNYBRUJEDAMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-32-22-14-17(15-23(33-2)28(22)34-3)24-20-13-12-16-8-4-5-9-18(16)27(20)35-29-25(24)26(30)19-10-6-7-11-21(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 13-(3,4,5-trimethoxyphenyl)-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine?
13-(3,4,5-trimethoxyphenyl)-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-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 13-(3,4,5-trimethoxyphenyl)-2-oxa-22-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21)-octaen-15-amine is sourced from PubChem (CID 66573531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).