2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;6-N,9-dimethyl-2-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine

C44H53N9O3 — CID 157466624

IUPAC2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;6-N,9-dimethyl-2-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine
SMILESCNC1CCc2c(c3ccc(Nc4ccc(N5CCOCC5)cc4)nc3n2C)C1.CNC1CCc2c(c3ccc(Nc4ccc5c(c4)OCCO5)nc3n2C)C1
InChIInChI=1S/C23H29N5O.C21H24N4O2/c1-24-17-5-9-21-20(15-17)19-8-10-22(26-23(19)27(21)2)25-16-3-6-18(7-4-16)28-11-13-29-14-12-28;1-22-13-3-6-17-16(11-13)15-5-8-20(24-21(15)25(17)2)23-14-4-7-18-19(12-14)27-10-9-26-18/h3-4,6-8,10,17,24H,5,9,11-15H2,1-2H3,(H,25,26);4-5,7-8,12-13,22H,3,6,9-11H2,1-2H3,(H,23,24)
InChIKeyBUOCOGMPJOLZNT-UHFFFAOYSA-N
MW755.97 g/mol
LogP6.39
Rot. Bonds7

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

2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;6-N,9-dimethyl-2-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine (PubChem CID 157466624) has the molecular formula C44H53N9O3 and a molecular weight of 755.97 g/mol. Its IUPAC name is 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;6-N,9-dimethyl-2-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine.

Molecular Properties

Compound Name2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;6-N,9-dimethyl-2-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine
PubChem CID157466624
Molecular FormulaC44H53N9O3
Molecular Weight755.97 g/mol
Exact Mass755.43
IUPAC Name2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;6-N,9-dimethyl-2-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine
SMILESCNC1CCc2c(c3ccc(Nc4ccc(N5CCOCC5)cc4)nc3n2C)C1.CNC1CCc2c(c3ccc(Nc4ccc5c(c4)OCCO5)nc3n2C)C1
InChIInChI=1S/C23H29N5O.C21H24N4O2/c1-24-17-5-9-21-20(15-17)19-8-10-22(26-23(19)27(21)2)25-16-3-6-18(7-4-16)28-11-13-29-14-12-28;1-22-13-3-6-17-16(11-13)15-5-8-20(24-21(15)25(17)2)23-14-4-7-18-19(12-14)27-10-9-26-18/h3-4,6-8,10,17,24H,5,9,11-15H2,1-2H3,(H,25,26);4-5,7-8,12-13,22H,3,6,9-11H2,1-2H3,(H,23,24)
InChIKeyBUOCOGMPJOLZNT-UHFFFAOYSA-N
XLogP6.39
TPSA114.69 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500755.97
LogP ≤ 56.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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

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Related Compounds

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4-[3-[7-methoxy-4-[2-(2-phenylethyl)-1H-indol-3-yl]quinazolin-6-yl]oxypropyl]morpholine
CID 164615004
4-[3-[4-(1-Ethyl-2-phenylindol-3-yl)-7-methoxyquinazolin-6-yl]oxypropyl]morpholine
CID 164628028
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(4-morpholinyl)phenyl]-3-imidazo[1,2-a]pyrazinamine
CID 15991975
9-(3,4-dimethoxyphenyl)-2-methyl-N-(2-morpholin-4-ylethyl)-8-(4-phenylmethoxyphenyl)purin-6-amine
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7-[3-(1,3-dihydroisoindol-2-yl)propoxy]-6-methoxy-2-N-(2-morpholin-4-ylethyl)-4-N-(1-propan-2-ylpiperidin-4-yl)quinoline-2,4-diamine
CID 177382780
N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-6-methoxy-9-methyl-6,7,8,9-tetrahydro-5h-pyrido[2,3-b]indol-2-amine
CID 58512299
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-2-[4-(morpholin-4-yl)phenyl]imidazo[1,2-a]pyridin-3-amine
CID 16474842
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methyl-2-[4-(morpholin-4-yl)phenyl]imidazo[1,2-a]pyridin-3-amine
CID 16474845
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-fluoroethoxy)-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-amine
CID 58512248

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;6-N,9-dimethyl-2-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine?
The IUPAC name of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;6-N,9-dimethyl-2-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine (CID 157466624) is 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;6-N,9-dimethyl-2-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine.
What is the SMILES notation for 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;6-N,9-dimethyl-2-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine?
The canonical SMILES for 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;6-N,9-dimethyl-2-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine is CNC1CCc2c(c3ccc(Nc4ccc(N5CCOCC5)cc4)nc3n2C)C1.CNC1CCc2c(c3ccc(Nc4ccc5c(c4)OCCO5)nc3n2C)C1.
What is the InChIKey of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;6-N,9-dimethyl-2-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine?
The InChIKey is BUOCOGMPJOLZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O.C21H24N4O2/c1-24-17-5-9-21-20(15-17)19-8-10-22(26-23(19)27(21)2)25-16-3-6-18(7-4-16)28-11-13-29-14-12-28;1-22-13-3-6-17-16(11-13)15-5-8-20(24-21(15)25(17)2)23-14-4-7-18-19(12-14)27-10-9-26-18/h3-4,6-8,10,17,24H,5,9,11-15H2,1-2H3,(H,25,26);4-5,7-8,12-13,22H,3,6,9-11H2,1-2H3,(H,23,24).
What are the key properties of 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;6-N,9-dimethyl-2-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine?
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;6-N,9-dimethyl-2-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine has a molecular weight of 755.97 g/mol, XLogP of 6.39, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N,9-dimethyl-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine;6-N,9-dimethyl-2-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydropyrido[2,3-b]indole-2,6-diamine is sourced from PubChem (CID 157466624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).