8-N-methyl-3-N-[(3-phenoxyphenyl)methyl]-9H-pyrido[3,4-b]indole-3,8-diamine

C25H22N4O — CID 66561869

IUPAC8-N-methyl-3-N-[(3-phenoxyphenyl)methyl]-9H-pyrido[3,4-b]indole-3,8-diamine
SMILESCNc1cccc2c1[nH]c1cnc(NCc3cccc(Oc4ccccc4)c3)cc12
InChIInChI=1S/C25H22N4O/c1-26-22-12-6-11-20-21-14-24(28-16-23(21)29-25(20)22)27-15-17-7-5-10-19(13-17)30-18-8-3-2-4-9-18/h2-14,16,26,29H,15H2,1H3,(H,27,28)
InChIKeyXZOHZLXNXHJNEX-UHFFFAOYSA-N
MW394.48 g/mol
LogP6.16
Rot. Bonds6

About 8-N-methyl-3-N-[(3-phenoxyphenyl)methyl]-9H-pyrido[3,4-b]indole-3,8-diamine

8-N-methyl-3-N-[(3-phenoxyphenyl)methyl]-9H-pyrido[3,4-b]indole-3,8-diamine (PubChem CID 66561869) has the molecular formula C25H22N4O and a molecular weight of 394.48 g/mol. Its IUPAC name is 8-N-methyl-3-N-[(3-phenoxyphenyl)methyl]-9H-pyrido[3,4-b]indole-3,8-diamine.

Molecular Properties

Compound Name8-N-methyl-3-N-[(3-phenoxyphenyl)methyl]-9H-pyrido[3,4-b]indole-3,8-diamine
PubChem CID66561869
Molecular FormulaC25H22N4O
Molecular Weight394.48 g/mol
Exact Mass394.18
IUPAC Name8-N-methyl-3-N-[(3-phenoxyphenyl)methyl]-9H-pyrido[3,4-b]indole-3,8-diamine
SMILESCNc1cccc2c1[nH]c1cnc(NCc3cccc(Oc4ccccc4)c3)cc12
InChIInChI=1S/C25H22N4O/c1-26-22-12-6-11-20-21-14-24(28-16-23(21)29-25(20)22)27-15-17-7-5-10-19(13-17)30-18-8-3-2-4-9-18/h2-14,16,26,29H,15H2,1H3,(H,27,28)
InChIKeyXZOHZLXNXHJNEX-UHFFFAOYSA-N
XLogP6.16
TPSA61.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.48
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-N-methyl-3-N-[(3-phenoxyphenyl)methyl]-9H-pyrido[3,4-b]indole-3,8-diamine?
The IUPAC name of 8-N-methyl-3-N-[(3-phenoxyphenyl)methyl]-9H-pyrido[3,4-b]indole-3,8-diamine (CID 66561869) is 8-N-methyl-3-N-[(3-phenoxyphenyl)methyl]-9H-pyrido[3,4-b]indole-3,8-diamine.
What is the SMILES notation for 8-N-methyl-3-N-[(3-phenoxyphenyl)methyl]-9H-pyrido[3,4-b]indole-3,8-diamine?
The canonical SMILES for 8-N-methyl-3-N-[(3-phenoxyphenyl)methyl]-9H-pyrido[3,4-b]indole-3,8-diamine is CNc1cccc2c1[nH]c1cnc(NCc3cccc(Oc4ccccc4)c3)cc12.
What is the InChIKey of 8-N-methyl-3-N-[(3-phenoxyphenyl)methyl]-9H-pyrido[3,4-b]indole-3,8-diamine?
The InChIKey is XZOHZLXNXHJNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O/c1-26-22-12-6-11-20-21-14-24(28-16-23(21)29-25(20)22)27-15-17-7-5-10-19(13-17)30-18-8-3-2-4-9-18/h2-14,16,26,29H,15H2,1H3,(H,27,28).
What are the key properties of 8-N-methyl-3-N-[(3-phenoxyphenyl)methyl]-9H-pyrido[3,4-b]indole-3,8-diamine?
8-N-methyl-3-N-[(3-phenoxyphenyl)methyl]-9H-pyrido[3,4-b]indole-3,8-diamine has a molecular weight of 394.48 g/mol, XLogP of 6.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-methyl-3-N-[(3-phenoxyphenyl)methyl]-9H-pyrido[3,4-b]indole-3,8-diamine is sourced from PubChem (CID 66561869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).