2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine

C22H26N4O2 — CID 53494842

IUPAC2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine
SMILESCNC1CCc2c(c3ccc(Nc4ccc5c(c4)OCCCO5)nc3n2C)C1
InChIInChI=1S/C22H26N4O2/c1-23-14-4-7-18-17(12-14)16-6-9-21(25-22(16)26(18)2)24-15-5-8-19-20(13-15)28-11-3-10-27-19/h5-6,8-9,13-14,23H,3-4,7,10-12H2,1-2H3,(H,24,25)
InChIKeyIYPJVEDZMUHPIJ-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.55
Rot. Bonds3

About 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine

2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine (PubChem CID 53494842) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine.

Molecular Properties

Compound Name2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine
PubChem CID53494842
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine
SMILESCNC1CCc2c(c3ccc(Nc4ccc5c(c4)OCCCO5)nc3n2C)C1
InChIInChI=1S/C22H26N4O2/c1-23-14-4-7-18-17(12-14)16-6-9-21(25-22(16)26(18)2)24-15-5-8-19-20(13-15)28-11-3-10-27-19/h5-6,8-9,13-14,23H,3-4,7,10-12H2,1-2H3,(H,24,25)
InChIKeyIYPJVEDZMUHPIJ-UHFFFAOYSA-N
XLogP3.55
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine?
The IUPAC name of 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine (CID 53494842) is 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine.
What is the SMILES notation for 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine?
The canonical SMILES for 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine is CNC1CCc2c(c3ccc(Nc4ccc5c(c4)OCCCO5)nc3n2C)C1.
What is the InChIKey of 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine?
The InChIKey is IYPJVEDZMUHPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-23-14-4-7-18-17(12-14)16-6-9-21(25-22(16)26(18)2)24-15-5-8-19-20(13-15)28-11-3-10-27-19/h5-6,8-9,13-14,23H,3-4,7,10-12H2,1-2H3,(H,24,25).
What are the key properties of 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine?
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine has a molecular weight of 378.48 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine is sourced from PubChem (CID 53494842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).