2-[4-[6-[2-(10,14-dimethyl-6,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-12-yl)ethyl]pyrazin-2-yl]-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl]-1-pyridin-4-ylethanol

C40H44N8O — CID 123495973

IUPAC2-[4-[6-[2-(10,14-dimethyl-6,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-12-yl)ethyl]pyrazin-2-yl]-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl]-1-pyridin-4-ylethanol
SMILESCc1cc2c3c(n(C)c2c(CCc2cncc(C4CN(C)Cc5[nH]c6c(CC(O)c7ccncc7)cccc6c54)n2)n1)CCN1CCCC31
InChIInChI=1S/C40H44N8O/c1-24-18-29-38-34(13-17-48-16-5-8-35(38)48)47(3)40(29)31(43-24)10-9-27-20-42-21-32(44-27)30-22-46(2)23-33-37(30)28-7-4-6-26(39(28)45-33)19-36(49)25-11-14-41-15-12-25/h4,6-7,11-12,14-15,18,20-21,30,35-36,45,49H,5,8-10,13,16-17,19,22-23H2,1-3H3
InChIKeyCINUAPNYSQWFKB-UHFFFAOYSA-N
MW652.85 g/mol
LogP5.88
Rot. Bonds7

About 2-[4-[6-[2-(10,14-dimethyl-6,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-12-yl)ethyl]pyrazin-2-yl]-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl]-1-pyridin-4-ylethanol

2-[4-[6-[2-(10,14-dimethyl-6,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-12-yl)ethyl]pyrazin-2-yl]-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl]-1-pyridin-4-ylethanol (PubChem CID 123495973) has the molecular formula C40H44N8O and a molecular weight of 652.85 g/mol. Its IUPAC name is 2-[4-[6-[2-(10,14-dimethyl-6,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-12-yl)ethyl]pyrazin-2-yl]-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl]-1-pyridin-4-ylethanol.

Molecular Properties

Compound Name2-[4-[6-[2-(10,14-dimethyl-6,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-12-yl)ethyl]pyrazin-2-yl]-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl]-1-pyridin-4-ylethanol
PubChem CID123495973
Molecular FormulaC40H44N8O
Molecular Weight652.85 g/mol
Exact Mass652.36
IUPAC Name2-[4-[6-[2-(10,14-dimethyl-6,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-12-yl)ethyl]pyrazin-2-yl]-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl]-1-pyridin-4-ylethanol
SMILESCc1cc2c3c(n(C)c2c(CCc2cncc(C4CN(C)Cc5[nH]c6c(CC(O)c7ccncc7)cccc6c54)n2)n1)CCN1CCCC31
InChIInChI=1S/C40H44N8O/c1-24-18-29-38-34(13-17-48-16-5-8-35(38)48)47(3)40(29)31(43-24)10-9-27-20-42-21-32(44-27)30-22-46(2)23-33-37(30)28-7-4-6-26(39(28)45-33)19-36(49)25-11-14-41-15-12-25/h4,6-7,11-12,14-15,18,20-21,30,35-36,45,49H,5,8-10,13,16-17,19,22-23H2,1-3H3
InChIKeyCINUAPNYSQWFKB-UHFFFAOYSA-N
XLogP5.88
TPSA98.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.85
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2-[4-[6-[2-(10,14-dimethyl-6,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-12-yl)ethyl]pyrazin-2-yl]-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl]-1-pyridin-4-ylethanol with MolForge

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Related Compounds

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CID 49863628
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CID 73352067
(1R,2R,4R,5Z,7R,12R,13S,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-triene-7,13-diol
CID 145962983
[1-(1H-indol-3-yl)-9-[(3-methylphenyl)methyl]pyrido[3,4-b]indol-3-yl]methanol
CID 145993807
(1S,2R,4R,5Z,12R,13S,16Z)-25-[2-[2-(9H-pyrido[3,4-b]indol-1-yl)ethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol
CID 171342114
(1R,2R,4R,5Z,12R,13S,15Z,17R)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,15,25-triene-13,17-diol
CID 101945839
Zamamidine A
CID 25195308
Strychochrysine
CID 5470732
3',4',5',6'-Tetradehydrolongicaudatine Y
CID 49863629
(1R)-2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-(6-methyl-3-pyridinyl)ethanol;4-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene;12-methyl-8-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene
CID 157852253
(1R,11S,12R,13R,14Z,19S,21S)-10-(3-ethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-2-yl)-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol
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(1S,11R,12S,13R,14Z,19S,21S)-10-(3-ethyl-7,12-dihydro-6H-indolo[2,3-a]quinolizin-5-ium-2-yl)-14-ethylidene-16-methyl-8-aza-16-azoniahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol
CID 102145994

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[2-(10,14-dimethyl-6,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-12-yl)ethyl]pyrazin-2-yl]-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl]-1-pyridin-4-ylethanol?
The IUPAC name of 2-[4-[6-[2-(10,14-dimethyl-6,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-12-yl)ethyl]pyrazin-2-yl]-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl]-1-pyridin-4-ylethanol (CID 123495973) is 2-[4-[6-[2-(10,14-dimethyl-6,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-12-yl)ethyl]pyrazin-2-yl]-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl]-1-pyridin-4-ylethanol.
What is the SMILES notation for 2-[4-[6-[2-(10,14-dimethyl-6,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-12-yl)ethyl]pyrazin-2-yl]-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl]-1-pyridin-4-ylethanol?
The canonical SMILES for 2-[4-[6-[2-(10,14-dimethyl-6,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-12-yl)ethyl]pyrazin-2-yl]-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl]-1-pyridin-4-ylethanol is Cc1cc2c3c(n(C)c2c(CCc2cncc(C4CN(C)Cc5[nH]c6c(CC(O)c7ccncc7)cccc6c54)n2)n1)CCN1CCCC31.
What is the InChIKey of 2-[4-[6-[2-(10,14-dimethyl-6,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-12-yl)ethyl]pyrazin-2-yl]-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl]-1-pyridin-4-ylethanol?
The InChIKey is CINUAPNYSQWFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N8O/c1-24-18-29-38-34(13-17-48-16-5-8-35(38)48)47(3)40(29)31(43-24)10-9-27-20-42-21-32(44-27)30-22-46(2)23-33-37(30)28-7-4-6-26(39(28)45-33)19-36(49)25-11-14-41-15-12-25/h4,6-7,11-12,14-15,18,20-21,30,35-36,45,49H,5,8-10,13,16-17,19,22-23H2,1-3H3.
What are the key properties of 2-[4-[6-[2-(10,14-dimethyl-6,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-12-yl)ethyl]pyrazin-2-yl]-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl]-1-pyridin-4-ylethanol?
2-[4-[6-[2-(10,14-dimethyl-6,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-12-yl)ethyl]pyrazin-2-yl]-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl]-1-pyridin-4-ylethanol has a molecular weight of 652.85 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[2-(10,14-dimethyl-6,10,13-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-12-yl)ethyl]pyrazin-2-yl]-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-8-yl]-1-pyridin-4-ylethanol is sourced from PubChem (CID 123495973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).