3-(2,3,9,9a-tetrahydrocyclohepta[b][1,4]dioxin-6-ylideneamino)-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-amine

C22H26N4O2 — CID 123987423

IUPAC3-(2,3,9,9a-tetrahydrocyclohepta[b][1,4]dioxin-6-ylideneamino)-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-amine
SMILESCNC1CCc2c(c3cc(/N=C4\C=CCC5OCCOC5=C4)cnc3n2C)C1
InChIInChI=1S/C22H26N4O2/c1-23-14-6-7-19-17(10-14)18-11-16(13-24-22(18)26(19)2)25-15-4-3-5-20-21(12-15)28-9-8-27-20/h3-4,11-14,20,23H,5-10H2,1-2H3/b25-15+
InChIKeyVWTLPHURFKSQEO-MFKUBSTISA-N
MW378.48 g/mol
LogP2.98
Rot. Bonds2

About 3-(2,3,9,9a-tetrahydrocyclohepta[b][1,4]dioxin-6-ylideneamino)-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-amine

3-(2,3,9,9a-tetrahydrocyclohepta[b][1,4]dioxin-6-ylideneamino)-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-amine (PubChem CID 123987423) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 3-(2,3,9,9a-tetrahydrocyclohepta[b][1,4]dioxin-6-ylideneamino)-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-amine.

Molecular Properties

Compound Name3-(2,3,9,9a-tetrahydrocyclohepta[b][1,4]dioxin-6-ylideneamino)-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-amine
PubChem CID123987423
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name3-(2,3,9,9a-tetrahydrocyclohepta[b][1,4]dioxin-6-ylideneamino)-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-amine
SMILESCNC1CCc2c(c3cc(/N=C4\C=CCC5OCCOC5=C4)cnc3n2C)C1
InChIInChI=1S/C22H26N4O2/c1-23-14-6-7-19-17(10-14)18-11-16(13-24-22(18)26(19)2)25-15-4-3-5-20-21(12-15)28-9-8-27-20/h3-4,11-14,20,23H,5-10H2,1-2H3/b25-15+
InChIKeyVWTLPHURFKSQEO-MFKUBSTISA-N
XLogP2.98
TPSA60.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-(2,3,9,9a-tetrahydrocyclohepta[b][1,4]dioxin-6-ylideneamino)-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,9,9a-tetrahydrocyclohepta[b][1,4]dioxin-6-ylideneamino)-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-amine?
The IUPAC name of 3-(2,3,9,9a-tetrahydrocyclohepta[b][1,4]dioxin-6-ylideneamino)-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-amine (CID 123987423) is 3-(2,3,9,9a-tetrahydrocyclohepta[b][1,4]dioxin-6-ylideneamino)-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-amine.
What is the SMILES notation for 3-(2,3,9,9a-tetrahydrocyclohepta[b][1,4]dioxin-6-ylideneamino)-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-amine?
The canonical SMILES for 3-(2,3,9,9a-tetrahydrocyclohepta[b][1,4]dioxin-6-ylideneamino)-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-amine is CNC1CCc2c(c3cc(/N=C4\C=CCC5OCCOC5=C4)cnc3n2C)C1.
What is the InChIKey of 3-(2,3,9,9a-tetrahydrocyclohepta[b][1,4]dioxin-6-ylideneamino)-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-amine?
The InChIKey is VWTLPHURFKSQEO-MFKUBSTISA-N. The full InChI is InChI=1S/C22H26N4O2/c1-23-14-6-7-19-17(10-14)18-11-16(13-24-22(18)26(19)2)25-15-4-3-5-20-21(12-15)28-9-8-27-20/h3-4,11-14,20,23H,5-10H2,1-2H3/b25-15+.
What are the key properties of 3-(2,3,9,9a-tetrahydrocyclohepta[b][1,4]dioxin-6-ylideneamino)-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-amine?
3-(2,3,9,9a-tetrahydrocyclohepta[b][1,4]dioxin-6-ylideneamino)-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-amine has a molecular weight of 378.48 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,9,9a-tetrahydrocyclohepta[b][1,4]dioxin-6-ylideneamino)-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-6-amine is sourced from PubChem (CID 123987423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).