N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-[10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]decanoylamino]cyclohexyl]amino]pyrimidine-4-carboxamide

C46H59N9O7 — CID 176893430

IUPACN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-[10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]decanoylamino]cyclohexyl]amino]pyrimidine-4-carboxamide
SMILESO=C1CCC(N2C(=O)c3ccc(NCCCCCCCCCC(=O)NC4CCC(Nc5cc(C(=O)NC[C@H](O)CN6CCc7ccccc7C6)ncn5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C46H59N9O7/c56-35(28-54-23-21-30-10-7-8-11-31(30)27-54)26-48-43(59)38-25-40(50-29-49-38)51-32-13-15-33(16-14-32)52-41(57)12-6-4-2-1-3-5-9-22-47-34-17-18-36-37(24-34)46(62)55(45(36)61)39-19-20-42(58)53-44(39)60/h7-8,10-11,17-18,24-25,29,32-33,35,39,47,56H,1-6,9,12-16,19-23,26-28H2,(H,48,59)(H,52,57)(H,49,50,51)(H,53,58,60)/t32?,33?,35-,39?/m0/s1
InChIKeyIHYAUOFONFMBAX-CMJLUUHESA-N
MW850.03 g/mol
LogP4.10
Rot. Bonds20

About N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-[10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]decanoylamino]cyclohexyl]amino]pyrimidine-4-carboxamide

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-[10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]decanoylamino]cyclohexyl]amino]pyrimidine-4-carboxamide (PubChem CID 176893430) has the molecular formula C46H59N9O7 and a molecular weight of 850.03 g/mol. Its IUPAC name is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-[10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]decanoylamino]cyclohexyl]amino]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-[10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]decanoylamino]cyclohexyl]amino]pyrimidine-4-carboxamide
PubChem CID176893430
Molecular FormulaC46H59N9O7
Molecular Weight850.03 g/mol
Exact Mass849.45
IUPAC NameN-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-[10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]decanoylamino]cyclohexyl]amino]pyrimidine-4-carboxamide
SMILESO=C1CCC(N2C(=O)c3ccc(NCCCCCCCCCC(=O)NC4CCC(Nc5cc(C(=O)NC[C@H](O)CN6CCc7ccccc7C6)ncn5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C46H59N9O7/c56-35(28-54-23-21-30-10-7-8-11-31(30)27-54)26-48-43(59)38-25-40(50-29-49-38)51-32-13-15-33(16-14-32)52-41(57)12-6-4-2-1-3-5-9-22-47-34-17-18-36-37(24-34)46(62)55(45(36)61)39-19-20-42(58)53-44(39)60/h7-8,10-11,17-18,24-25,29,32-33,35,39,47,56H,1-6,9,12-16,19-23,26-28H2,(H,48,59)(H,52,57)(H,49,50,51)(H,53,58,60)/t32?,33?,35-,39?/m0/s1
InChIKeyIHYAUOFONFMBAX-CMJLUUHESA-N
XLogP4.10
TPSA215.06 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.03
LogP ≤ 54.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-[10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]decanoylamino]cyclohexyl]amino]pyrimidine-4-carboxamide with MolForge

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Related Compounds

N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[3-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethoxy]ethoxy]ethoxy]propanoyl]piperidin-4-yl]amino]pyrimidine-4-carboxamide
CID 176893396
6-(cyclobutylamino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide;methane
CID 161342900
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(piperidin-4-ylamino)pyrimidine-4-carboxamide
CID 123775073
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(4-methoxycyclohexyl)amino]pyrimidine-4-carboxamide
CID 123175751
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]azetidin-3-yl]methyl]pyrimidine-4-carboxamide
CID 158239604
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide
CID 90241674
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(3-hydroxycyclobutyl)amino]pyrimidine-4-carboxamide
CID 123172921
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[(1-propanoylpiperidin-4-yl)amino]pyrimidine-4-carboxamide
CID 118553927
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[1-(4-methyl-2-oxopentanoyl)piperidin-4-yl]amino]pyrimidine-4-carboxamide
CID 175138870
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[3-(dimethylamino)propylamino]pyrimidine-4-carboxamide
CID 123195836
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-(2-oxaspiro[3.3]heptan-6-ylamino)pyrimidine-4-carboxamide
CID 139297189
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[3-(methylcarbamoyl)cyclobutyl]amino]pyrimidine-4-carboxamide
CID 123256687

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-[10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]decanoylamino]cyclohexyl]amino]pyrimidine-4-carboxamide?
The IUPAC name of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-[10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]decanoylamino]cyclohexyl]amino]pyrimidine-4-carboxamide (CID 176893430) is N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-[10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]decanoylamino]cyclohexyl]amino]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-[10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]decanoylamino]cyclohexyl]amino]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-[10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]decanoylamino]cyclohexyl]amino]pyrimidine-4-carboxamide is O=C1CCC(N2C(=O)c3ccc(NCCCCCCCCCC(=O)NC4CCC(Nc5cc(C(=O)NC[C@H](O)CN6CCc7ccccc7C6)ncn5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-[10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]decanoylamino]cyclohexyl]amino]pyrimidine-4-carboxamide?
The InChIKey is IHYAUOFONFMBAX-CMJLUUHESA-N. The full InChI is InChI=1S/C46H59N9O7/c56-35(28-54-23-21-30-10-7-8-11-31(30)27-54)26-48-43(59)38-25-40(50-29-49-38)51-32-13-15-33(16-14-32)52-41(57)12-6-4-2-1-3-5-9-22-47-34-17-18-36-37(24-34)46(62)55(45(36)61)39-19-20-42(58)53-44(39)60/h7-8,10-11,17-18,24-25,29,32-33,35,39,47,56H,1-6,9,12-16,19-23,26-28H2,(H,48,59)(H,52,57)(H,49,50,51)(H,53,58,60)/t32?,33?,35-,39?/m0/s1.
What are the key properties of N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-[10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]decanoylamino]cyclohexyl]amino]pyrimidine-4-carboxamide?
N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-[10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]decanoylamino]cyclohexyl]amino]pyrimidine-4-carboxamide has a molecular weight of 850.03 g/mol, XLogP of 4.10, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-6-[[4-[10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]decanoylamino]cyclohexyl]amino]pyrimidine-4-carboxamide is sourced from PubChem (CID 176893430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).