(2S)-2-[5-[2-(4-chloro-7-methyl-9H-pyrimido[4,5-b]indol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C40H47ClN6O3 — CID 126572659

IUPAC(2S)-2-[5-[2-(4-chloro-7-methyl-9H-pyrimido[4,5-b]indol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc2c(c1)[nH]c1nc(N3CCc4cc(-c5c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c5N5CCC(C)(C)CC5)ccc4C3)nc(Cl)c12
InChIInChI=1S/C40H47ClN6O3/c1-22-9-12-28-29(19-22)43-36-32(28)35(41)44-38(45-36)47-16-13-25-20-26(10-11-27(25)21-47)30-23(2)42-24(3)31(34(37(48)49)50-39(4,5)6)33(30)46-17-14-40(7,8)15-18-46/h9-12,19-20,34H,13-18,21H2,1-8H3,(H,48,49)(H,43,44,45)/t34-/m0/s1
InChIKeyLCZWVYRPVJECAJ-UMSFTDKQSA-N
MW695.31 g/mol
LogP8.88
Rot. Bonds6

About (2S)-2-[5-[2-(4-chloro-7-methyl-9H-pyrimido[4,5-b]indol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[5-[2-(4-chloro-7-methyl-9H-pyrimido[4,5-b]indol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126572659) has the molecular formula C40H47ClN6O3 and a molecular weight of 695.31 g/mol. Its IUPAC name is (2S)-2-[5-[2-(4-chloro-7-methyl-9H-pyrimido[4,5-b]indol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[5-[2-(4-chloro-7-methyl-9H-pyrimido[4,5-b]indol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID126572659
Molecular FormulaC40H47ClN6O3
Molecular Weight695.31 g/mol
Exact Mass694.34
IUPAC Name(2S)-2-[5-[2-(4-chloro-7-methyl-9H-pyrimido[4,5-b]indol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc2c(c1)[nH]c1nc(N3CCc4cc(-c5c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c5N5CCC(C)(C)CC5)ccc4C3)nc(Cl)c12
InChIInChI=1S/C40H47ClN6O3/c1-22-9-12-28-29(19-22)43-36-32(28)35(41)44-38(45-36)47-16-13-25-20-26(10-11-27(25)21-47)30-23(2)42-24(3)31(34(37(48)49)50-39(4,5)6)33(30)46-17-14-40(7,8)15-18-46/h9-12,19-20,34H,13-18,21H2,1-8H3,(H,48,49)(H,43,44,45)/t34-/m0/s1
InChIKeyLCZWVYRPVJECAJ-UMSFTDKQSA-N
XLogP8.88
TPSA107.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.31
LogP ≤ 58.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[5-[2-(4-chloro-7-methyl-9H-pyrimido[4,5-b]indol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[2-(4-chloro-7-methyl-9H-pyrimido[4,5-b]indol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[5-[2-(4-chloro-7-methyl-9H-pyrimido[4,5-b]indol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126572659) is (2S)-2-[5-[2-(4-chloro-7-methyl-9H-pyrimido[4,5-b]indol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[5-[2-(4-chloro-7-methyl-9H-pyrimido[4,5-b]indol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[5-[2-(4-chloro-7-methyl-9H-pyrimido[4,5-b]indol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc2c(c1)[nH]c1nc(N3CCc4cc(-c5c(C)nc(C)c([C@H](OC(C)(C)C)C(=O)O)c5N5CCC(C)(C)CC5)ccc4C3)nc(Cl)c12.
What is the InChIKey of (2S)-2-[5-[2-(4-chloro-7-methyl-9H-pyrimido[4,5-b]indol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is LCZWVYRPVJECAJ-UMSFTDKQSA-N. The full InChI is InChI=1S/C40H47ClN6O3/c1-22-9-12-28-29(19-22)43-36-32(28)35(41)44-38(45-36)47-16-13-25-20-26(10-11-27(25)21-47)30-23(2)42-24(3)31(34(37(48)49)50-39(4,5)6)33(30)46-17-14-40(7,8)15-18-46/h9-12,19-20,34H,13-18,21H2,1-8H3,(H,48,49)(H,43,44,45)/t34-/m0/s1.
What are the key properties of (2S)-2-[5-[2-(4-chloro-7-methyl-9H-pyrimido[4,5-b]indol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[5-[2-(4-chloro-7-methyl-9H-pyrimido[4,5-b]indol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 695.31 g/mol, XLogP of 8.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-[2-(4-chloro-7-methyl-9H-pyrimido[4,5-b]indol-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126572659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).