2-[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylic acid

C32H39N3O8S — CID 22719787

IUPAC2-[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylic acid
SMILESCC(C)(C)OC(=O)C(CS(=O)(=O)N1CCc2c(n(C(=O)O)c3ccccc23)C1)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C32H39N3O8S/c1-32(2,3)43-29(36)26(23-13-16-33(17-14-23)31(39)42-20-22-9-5-4-6-10-22)21-44(40,41)34-18-15-25-24-11-7-8-12-27(24)35(30(37)38)28(25)19-34/h4-12,23,26H,13-21H2,1-3H3,(H,37,38)
InChIKeyXETNFYUUBBRWNM-UHFFFAOYSA-N
MW625.74 g/mol
LogP4.86
Rot. Bonds7

About 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylic acid

2-[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylic acid (PubChem CID 22719787) has the molecular formula C32H39N3O8S and a molecular weight of 625.74 g/mol. Its IUPAC name is 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylic acid
PubChem CID22719787
Molecular FormulaC32H39N3O8S
Molecular Weight625.74 g/mol
Exact Mass625.25
IUPAC Name2-[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylic acid
SMILESCC(C)(C)OC(=O)C(CS(=O)(=O)N1CCc2c(n(C(=O)O)c3ccccc23)C1)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C32H39N3O8S/c1-32(2,3)43-29(36)26(23-13-16-33(17-14-23)31(39)42-20-22-9-5-4-6-10-22)21-44(40,41)34-18-15-25-24-11-7-8-12-27(24)35(30(37)38)28(25)19-34/h4-12,23,26H,13-21H2,1-3H3,(H,37,38)
InChIKeyXETNFYUUBBRWNM-UHFFFAOYSA-N
XLogP4.86
TPSA135.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.74
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylic acid with MolForge

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Related Compounds

benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid
CID 25417523
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835
benzyl 4-(1-aminopropyl)piperidine-1-carboxylate
CID 154815286
benzyl 4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]piperidine-1-carboxylate
CID 177301155
benzyl 4-(1-ethoxy-1,4-dioxopentan-2-yl)piperidine-1-carboxylate
CID 67438602
benzyl 4-[1,3-dihydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propan-2-yl]piperidine-1-carboxylate
CID 177118557
benzyl 4-(diethoxymethyl)piperidine-1-carboxylate
CID 170639553
tert-butyl 4-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 154652435
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid
CID 45073913
benzyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 46835598

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylic acid?
The IUPAC name of 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylic acid (CID 22719787) is 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylic acid.
What is the SMILES notation for 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylic acid?
The canonical SMILES for 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylic acid is CC(C)(C)OC(=O)C(CS(=O)(=O)N1CCc2c(n(C(=O)O)c3ccccc23)C1)C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylic acid?
The InChIKey is XETNFYUUBBRWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O8S/c1-32(2,3)43-29(36)26(23-13-16-33(17-14-23)31(39)42-20-22-9-5-4-6-10-22)21-44(40,41)34-18-15-25-24-11-7-8-12-27(24)35(30(37)38)28(25)19-34/h4-12,23,26H,13-21H2,1-3H3,(H,37,38).
What are the key properties of 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylic acid?
2-[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylic acid has a molecular weight of 625.74 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]sulfonyl-3,4-dihydro-1H-pyrido[3,4-b]indole-9-carboxylic acid is sourced from PubChem (CID 22719787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).