10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-4-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

C22H28N4O2 — CID 22177839

IUPAC10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-4-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)CCO2
InChIInChI=1S/C22H28N4O2/c1-6-15(7-2)23-22-20-18(10-11-28-20)24-21-19(14(4)25-26(21)22)17-9-8-16(27-5)12-13(17)3/h8-9,12,15,23H,6-7,10-11H2,1-5H3
InChIKeyTUGHBCXQTCPDTB-UHFFFAOYSA-N
MW380.49 g/mol
LogP4.56
Rot. Bonds6

About 10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-4-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine

10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-4-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (PubChem CID 22177839) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-4-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.

Molecular Properties

Compound Name10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-4-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
PubChem CID22177839
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-4-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine
SMILESCCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)CCO2
InChIInChI=1S/C22H28N4O2/c1-6-15(7-2)23-22-20-18(10-11-28-20)24-21-19(14(4)25-26(21)22)17-9-8-16(27-5)12-13(17)3/h8-9,12,15,23H,6-7,10-11H2,1-5H3
InChIKeyTUGHBCXQTCPDTB-UHFFFAOYSA-N
XLogP4.56
TPSA60.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-4-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-4-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The IUPAC name of 10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-4-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine (CID 22177839) is 10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-4-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine.
What is the SMILES notation for 10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-4-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The canonical SMILES for 10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-4-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is CCC(CC)Nc1c2c(nc3c(-c4ccc(OC)cc4C)c(C)nn13)CCO2.
What is the InChIKey of 10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-4-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
The InChIKey is TUGHBCXQTCPDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-6-15(7-2)23-22-20-18(10-11-28-20)24-21-19(14(4)25-26(21)22)17-9-8-16(27-5)12-13(17)3/h8-9,12,15,23H,6-7,10-11H2,1-5H3.
What are the key properties of 10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-4-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine?
10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-4-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine has a molecular weight of 380.49 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-methoxy-2-methylphenyl)-11-methyl-N-pentan-3-yl-4-oxa-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-amine is sourced from PubChem (CID 22177839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).