2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetamide;2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetic acid;2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetonitrile

C90H90N20O3 — CID 161434655

IUPAC2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetamide;2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetic acid;2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetonitrile
SMILESCn1ccc2ccc(-c3cc(NC(c4cccnc4)C4CCN(CC#N)CC4)cc4nccnc34)cc21.Cn1ccc2ccc(-c3cc(NC(c4cccnc4)C4CCN(CC(=O)O)CC4)cc4nccnc34)cc21.Cn1ccc2ccc(-c3cc(NC(c4cccnc4)C4CCN(CC(N)=O)CC4)cc4nccnc34)cc21
InChIInChI=1S/C30H31N7O.C30H29N7.C30H30N6O2/c1-36-12-6-20-4-5-22(15-27(20)36)25-16-24(17-26-30(25)34-11-10-33-26)35-29(23-3-2-9-32-18-23)21-7-13-37(14-8-21)19-28(31)38;1-36-13-6-21-4-5-23(17-28(21)36)26-18-25(19-27-30(26)34-12-11-33-27)35-29(24-3-2-10-32-20-24)22-7-14-37(15-8-22)16-9-31;1-35-12-6-20-4-5-22(15-27(20)35)25-16-24(17-26-30(25)33-11-10-32-26)34-29(23-3-2-9-31-18-23)21-7-13-36(14-8-21)19-28(37)38/h2-6,9-12,15-18,21,29,35H,7-8,13-14,19H2,1H3,(H2,31,38);2-6,10-13,17-20,22,29,35H,7-8,14-16H2,1H3;2-6,9-12,15-18,21,29,34H,7-8,13-14,19H2,1H3,(H,37,38)
InChIKeyVYMFZAFOCZVRIY-UHFFFAOYSA-N
MW1499.85 g/mol
LogP15.24
Rot. Bonds20

About 2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetamide;2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetic acid;2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetonitrile

2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetamide;2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetic acid;2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetonitrile (PubChem CID 161434655) has the molecular formula C90H90N20O3 and a molecular weight of 1499.85 g/mol. Its IUPAC name is 2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetamide;2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetic acid;2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetamide;2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetic acid;2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetonitrile
PubChem CID161434655
Molecular FormulaC90H90N20O3
Molecular Weight1499.85 g/mol
Exact Mass1498.75
IUPAC Name2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetamide;2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetic acid;2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetonitrile
SMILESCn1ccc2ccc(-c3cc(NC(c4cccnc4)C4CCN(CC#N)CC4)cc4nccnc34)cc21.Cn1ccc2ccc(-c3cc(NC(c4cccnc4)C4CCN(CC(=O)O)CC4)cc4nccnc34)cc21.Cn1ccc2ccc(-c3cc(NC(c4cccnc4)C4CCN(CC(N)=O)CC4)cc4nccnc34)cc21
InChIInChI=1S/C30H31N7O.C30H29N7.C30H30N6O2/c1-36-12-6-20-4-5-22(15-27(20)36)25-16-24(17-26-30(25)34-11-10-33-26)35-29(23-3-2-9-32-18-23)21-7-13-37(14-8-21)19-28(31)38;1-36-13-6-21-4-5-23(17-28(21)36)26-18-25(19-27-30(26)34-12-11-33-27)35-29(24-3-2-10-32-20-24)22-7-14-37(15-8-22)16-9-31;1-35-12-6-20-4-5-22(15-27(20)35)25-16-24(17-26-30(25)33-11-10-32-26)34-29(23-3-2-9-31-18-23)21-7-13-36(14-8-21)19-28(37)38/h2-6,9-12,15-18,21,29,35H,7-8,13-14,19H2,1H3,(H2,31,38);2-6,10-13,17-20,22,29,35H,7-8,14-16H2,1H3;2-6,9-12,15-18,21,29,34H,7-8,13-14,19H2,1H3,(H,37,38)
InChIKeyVYMFZAFOCZVRIY-UHFFFAOYSA-N
XLogP15.24
TPSA280.79 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001499.85
LogP ≤ 515.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetamide;2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetic acid;2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetonitrile with MolForge

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Related Compounds

N-[cyclohexyl(pyridin-3-yl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine;N,N-diethyl-2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetamide
CID 158436803
8-(1-methylindol-6-yl)-N-(1-pyridin-3-ylethyl)quinoxalin-6-amine
CID 122689144
8-(1-methylindol-6-yl)-N-[piperidin-4-yl(pyridin-4-yl)methyl]quinoxalin-6-amine
CID 122689347
N-[(R)-(6-methylidene-1H-pyridazin-3-yl)-pyridin-3-ylmethyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine
CID 134509466
8-(1-methylindol-6-yl)-N-(1-pyrazin-2-ylethyl)quinoxalin-6-amine
CID 122689287
8-(1-methylindol-6-yl)-N-(1-pyridin-4-ylethyl)quinoxalin-6-amine
CID 122689036
1-[3-[amino(pyridin-3-yl)methyl]azetidin-1-yl]ethanone;3-bromopyridine;tert-butyl 3-[methoxy(methyl)carbamoyl]azetidine-1-carboxylate;tert-butyl 3-(pyridine-3-carbonyl)azetidine-1-carboxylate;1-[3-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]azetidin-1-yl]ethanone;1-[3-(pyridine-3-carbonyl)azetidin-1-yl]ethanone
CID 157228761
ethane;N-[(Z)-2-(ethylideneamino)-1-(1-methylpiperidin-4-yl)but-2-enyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine
CID 145185125
N-[(R)-(3-methylimidazol-4-yl)-(1-methylpyrazol-4-yl)methyl]-8-(1-methylindol-6-yl)quinoxalin-6-amine
CID 134509286
ethane;4-[7-[[piperidin-4-yl(pyridin-3-yl)methyl]amino]quinoxalin-5-yl]benzenethiol
CID 145185016
8-(1H-indol-6-yl)-N-(1-pyridin-3-ylethyl)quinoxalin-6-amine
CID 134540243
7-chloro-5-(1-methylindol-6-yl)quinoxaline;1-[(3R)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidin-1-yl]ethanone
CID 159012532

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetamide;2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetic acid;2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetamide;2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetic acid;2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetonitrile (CID 161434655) is 2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetamide;2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetic acid;2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetamide;2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetic acid;2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetamide;2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetic acid;2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetonitrile is Cn1ccc2ccc(-c3cc(NC(c4cccnc4)C4CCN(CC#N)CC4)cc4nccnc34)cc21.Cn1ccc2ccc(-c3cc(NC(c4cccnc4)C4CCN(CC(=O)O)CC4)cc4nccnc34)cc21.Cn1ccc2ccc(-c3cc(NC(c4cccnc4)C4CCN(CC(N)=O)CC4)cc4nccnc34)cc21.
What is the InChIKey of 2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetamide;2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetic acid;2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetonitrile?
The InChIKey is VYMFZAFOCZVRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O.C30H29N7.C30H30N6O2/c1-36-12-6-20-4-5-22(15-27(20)36)25-16-24(17-26-30(25)34-11-10-33-26)35-29(23-3-2-9-32-18-23)21-7-13-37(14-8-21)19-28(31)38;1-36-13-6-21-4-5-23(17-28(21)36)26-18-25(19-27-30(26)34-12-11-33-27)35-29(24-3-2-10-32-20-24)22-7-14-37(15-8-22)16-9-31;1-35-12-6-20-4-5-22(15-27(20)35)25-16-24(17-26-30(25)33-11-10-32-26)34-29(23-3-2-9-31-18-23)21-7-13-36(14-8-21)19-28(37)38/h2-6,9-12,15-18,21,29,35H,7-8,13-14,19H2,1H3,(H2,31,38);2-6,10-13,17-20,22,29,35H,7-8,14-16H2,1H3;2-6,9-12,15-18,21,29,34H,7-8,13-14,19H2,1H3,(H,37,38).
What are the key properties of 2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetamide;2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetic acid;2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetonitrile?
2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetamide;2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetic acid;2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetonitrile has a molecular weight of 1499.85 g/mol, XLogP of 15.24, 20 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetamide;2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetic acid;2-[4-[[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-pyridin-3-ylmethyl]piperidin-1-yl]acetonitrile is sourced from PubChem (CID 161434655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).