N-[3-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-oxopropyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide

C37H38FN9O6 — CID 155281243

IUPACN-[3-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-oxopropyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide
SMILESCc1c(N)cncc1-c1cc2cc(NC(=O)CCNC(=O)CCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)ncc2c(N)c1F
InChIInChI=1S/C37H38FN9O6/c1-19-23(16-41-18-25(19)39)22-14-20-15-28(44-17-24(20)34(40)33(22)38)45-31(50)11-13-43-29(48)8-3-2-4-12-42-26-7-5-6-21-32(26)37(53)47(36(21)52)27-9-10-30(49)46-35(27)51/h5-7,14-18,27,42H,2-4,8-13,39-40H2,1H3,(H,43,48)(H,44,45,50)(H,46,49,51)
InChIKeyOHPRUTDCIXKWDF-UHFFFAOYSA-N
MW723.77 g/mol
LogP3.43
Rot. Bonds13

About N-[3-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-oxopropyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide

N-[3-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-oxopropyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide (PubChem CID 155281243) has the molecular formula C37H38FN9O6 and a molecular weight of 723.77 g/mol. Its IUPAC name is N-[3-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-oxopropyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide.

Molecular Properties

Compound NameN-[3-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-oxopropyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide
PubChem CID155281243
Molecular FormulaC37H38FN9O6
Molecular Weight723.77 g/mol
Exact Mass723.29
IUPAC NameN-[3-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-oxopropyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide
SMILESCc1c(N)cncc1-c1cc2cc(NC(=O)CCNC(=O)CCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)ncc2c(N)c1F
InChIInChI=1S/C37H38FN9O6/c1-19-23(16-41-18-25(19)39)22-14-20-15-28(44-17-24(20)34(40)33(22)38)45-31(50)11-13-43-29(48)8-3-2-4-12-42-26-7-5-6-21-32(26)37(53)47(36(21)52)27-9-10-30(49)46-35(27)51/h5-7,14-18,27,42H,2-4,8-13,39-40H2,1H3,(H,43,48)(H,44,45,50)(H,46,49,51)
InChIKeyOHPRUTDCIXKWDF-UHFFFAOYSA-N
XLogP3.43
TPSA231.60 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500723.77
LogP ≤ 53.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[3-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-oxopropyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide with MolForge

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Related Compounds

N'-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]pentanediamide
CID 155281246
N'-[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]-N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]pentanediamide
CID 155281590
11-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[(3,4,5-trimethylphenyl)methyl]undecanamide
CID 167088482
tert-butyl N-[6-[5-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]pentanoylamino]hexyl]carbamate
CID 163320884
16-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexadecanamide
CID 171853695
10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]decylcarbamic acid
CID 155011882
2-(2,6-dioxopiperidin-3-yl)-4-(6-oxoheptylamino)isoindole-1,3-dione;ethane
CID 170704031
N'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-N-[6-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]anilino]-6-oxohexyl]butanediamide
CID 171348648
5-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-5-oxopentanoic acid
CID 156828353
N-[[4-[2-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]oxyethyl]phenyl]methyl]-9-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]nonanamide
CID 168740565
1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-3-(thiadiazol-5-yl)urea
CID 166427137
2-(2,6-dioxopiperidin-3-yl)-4-[4-[(2-methylpyrimidin-4-yl)amino]butylamino]isoindole-1,3-dione
CID 166426435

Frequently Asked Questions

What is the IUPAC name of N-[3-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-oxopropyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide?
The IUPAC name of N-[3-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-oxopropyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide (CID 155281243) is N-[3-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-oxopropyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide.
What is the SMILES notation for N-[3-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-oxopropyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide?
The canonical SMILES for N-[3-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-oxopropyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide is Cc1c(N)cncc1-c1cc2cc(NC(=O)CCNC(=O)CCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)ncc2c(N)c1F.
What is the InChIKey of N-[3-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-oxopropyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide?
The InChIKey is OHPRUTDCIXKWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38FN9O6/c1-19-23(16-41-18-25(19)39)22-14-20-15-28(44-17-24(20)34(40)33(22)38)45-31(50)11-13-43-29(48)8-3-2-4-12-42-26-7-5-6-21-32(26)37(53)47(36(21)52)27-9-10-30(49)46-35(27)51/h5-7,14-18,27,42H,2-4,8-13,39-40H2,1H3,(H,43,48)(H,44,45,50)(H,46,49,51).
What are the key properties of N-[3-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-oxopropyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide?
N-[3-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-oxopropyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide has a molecular weight of 723.77 g/mol, XLogP of 3.43, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[8-amino-6-(5-amino-4-methyl-3-pyridinyl)-7-fluoroisoquinolin-3-yl]amino]-3-oxopropyl]-6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanamide is sourced from PubChem (CID 155281243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).