2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-ethyl-8-methylpyrimido[5,4-b]indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid

C38H44N6O2 — CID 126587365

IUPAC2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-ethyl-8-methylpyrimido[5,4-b]indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid
SMILESCCn1c2ccc(C)cc2c2ncnc(N3CCc4cc(-c5c(C)nc(C)c(CC(=O)O)c5N5CCC(C)(C)CC5)ccc4C3)c21
InChIInChI=1S/C38H44N6O2/c1-7-44-31-11-8-23(2)18-30(31)34-36(44)37(40-22-39-34)43-15-12-26-19-27(9-10-28(26)21-43)33-25(4)41-24(3)29(20-32(45)46)35(33)42-16-13-38(5,6)14-17-42/h8-11,18-19,22H,7,12-17,20-21H2,1-6H3,(H,45,46)
InChIKeyMEBVEWVWXSOQFC-UHFFFAOYSA-N
MW616.81 g/mol
LogP7.41
Rot. Bonds6

About 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-ethyl-8-methylpyrimido[5,4-b]indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-ethyl-8-methylpyrimido[5,4-b]indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid (PubChem CID 126587365) has the molecular formula C38H44N6O2 and a molecular weight of 616.81 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-ethyl-8-methylpyrimido[5,4-b]indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-ethyl-8-methylpyrimido[5,4-b]indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid
PubChem CID126587365
Molecular FormulaC38H44N6O2
Molecular Weight616.81 g/mol
Exact Mass616.35
IUPAC Name2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-ethyl-8-methylpyrimido[5,4-b]indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid
SMILESCCn1c2ccc(C)cc2c2ncnc(N3CCc4cc(-c5c(C)nc(C)c(CC(=O)O)c5N5CCC(C)(C)CC5)ccc4C3)c21
InChIInChI=1S/C38H44N6O2/c1-7-44-31-11-8-23(2)18-30(31)34-36(44)37(40-22-39-34)43-15-12-26-19-27(9-10-28(26)21-43)33-25(4)41-24(3)29(20-32(45)46)35(33)42-16-13-38(5,6)14-17-42/h8-11,18-19,22H,7,12-17,20-21H2,1-6H3,(H,45,46)
InChIKeyMEBVEWVWXSOQFC-UHFFFAOYSA-N
XLogP7.41
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.81
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-ethyl-8-methylpyrimido[5,4-b]indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid
CID 139503970
6-[6-[5-(carboxymethyl)-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidine-4-carboxylic acid;2-methylpropan-2-ol
CID 142399036
2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-(4-morpholin-4-yl-1,3,5-triazin-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid
CID 135211901
2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 142399064
2-[5-[2-[2-(4,4-difluoropiperidin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid
CID 135212082
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(6-fluoro-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
CID 142399072
2-[5-[2-(6-chloro-1,3-benzothiazol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]acetic acid
CID 139503792
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-fluoro-4-morpholin-4-yl-2-pyridinyl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid
CID 142399034
2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-3-pyridinyl]acetic acid
CID 145257982
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid
CID 126589822
2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-6-(3-piperidin-1-ylpropylamino)-3-pyridinyl]acetic acid
CID 135211886
propan-2-yl 2-[6-amino-5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]acetate
CID 135212088

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-ethyl-8-methylpyrimido[5,4-b]indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid?
The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-ethyl-8-methylpyrimido[5,4-b]indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid (CID 126587365) is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-ethyl-8-methylpyrimido[5,4-b]indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-ethyl-8-methylpyrimido[5,4-b]indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-ethyl-8-methylpyrimido[5,4-b]indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid is CCn1c2ccc(C)cc2c2ncnc(N3CCc4cc(-c5c(C)nc(C)c(CC(=O)O)c5N5CCC(C)(C)CC5)ccc4C3)c21.
What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-ethyl-8-methylpyrimido[5,4-b]indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid?
The InChIKey is MEBVEWVWXSOQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N6O2/c1-7-44-31-11-8-23(2)18-30(31)34-36(44)37(40-22-39-34)43-15-12-26-19-27(9-10-28(26)21-43)33-25(4)41-24(3)29(20-32(45)46)35(33)42-16-13-38(5,6)14-17-42/h8-11,18-19,22H,7,12-17,20-21H2,1-6H3,(H,45,46).
What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-ethyl-8-methylpyrimido[5,4-b]indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid?
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-ethyl-8-methylpyrimido[5,4-b]indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid has a molecular weight of 616.81 g/mol, XLogP of 7.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(5-ethyl-8-methylpyrimido[5,4-b]indol-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetic acid is sourced from PubChem (CID 126587365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).