[1-[1-benzyl-3-(2,3-dihydroindol-1-yl)-5-methyl-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid

C29H33N7O3 — CID 155387398

IUPAC[1-[1-benzyl-3-(2,3-dihydroindol-1-yl)-5-methyl-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid
SMILESCn1c(N2CCC(C)(CNC(=O)O)CC2)nc2c(c(N3CCc4ccccc43)nn2Cc2ccccc2)c1=O
InChIInChI=1S/C29H33N7O3/c1-29(19-30-28(38)39)13-16-34(17-14-29)27-31-24-23(26(37)33(27)2)25(32-36(24)18-20-8-4-3-5-9-20)35-15-12-21-10-6-7-11-22(21)35/h3-11,30H,12-19H2,1-2H3,(H,38,39)
InChIKeyPJGHLIVGHYCEEB-UHFFFAOYSA-N
MW527.63 g/mol
LogP3.75
Rot. Bonds6

About [1-[1-benzyl-3-(2,3-dihydroindol-1-yl)-5-methyl-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid

[1-[1-benzyl-3-(2,3-dihydroindol-1-yl)-5-methyl-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid (PubChem CID 155387398) has the molecular formula C29H33N7O3 and a molecular weight of 527.63 g/mol. Its IUPAC name is [1-[1-benzyl-3-(2,3-dihydroindol-1-yl)-5-methyl-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-[1-benzyl-3-(2,3-dihydroindol-1-yl)-5-methyl-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid
PubChem CID155387398
Molecular FormulaC29H33N7O3
Molecular Weight527.63 g/mol
Exact Mass527.26
IUPAC Name[1-[1-benzyl-3-(2,3-dihydroindol-1-yl)-5-methyl-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid
SMILESCn1c(N2CCC(C)(CNC(=O)O)CC2)nc2c(c(N3CCc4ccccc43)nn2Cc2ccccc2)c1=O
InChIInChI=1S/C29H33N7O3/c1-29(19-30-28(38)39)13-16-34(17-14-29)27-31-24-23(26(37)33(27)2)25(32-36(24)18-20-8-4-3-5-9-20)35-15-12-21-10-6-7-11-22(21)35/h3-11,30H,12-19H2,1-2H3,(H,38,39)
InChIKeyPJGHLIVGHYCEEB-UHFFFAOYSA-N
XLogP3.75
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.63
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [1-[1-benzyl-3-(2,3-dihydroindol-1-yl)-5-methyl-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid with MolForge

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Related Compounds

(1-benzyl-4-methylpiperidin-4-yl)methylcarbamic acid
CID 71268606
N-benzyl-6-(2,3-dihydroindol-1-yl)-2-methylpyrimidine-4-carboxamide
CID 109368416
6-(2,3-dihydroindol-1-yl)-2-methyl-N-phenylpyrimidine-4-carboxamide
CID 112847953
[1-[5-(3-benzyl-5-chloro-4-oxoquinazolin-6-yl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methylcarbamic acid
CID 174232624
(1-benzyl-5-chloro-3-methylpyrazol-4-yl)-(2,3-dihydroindol-1-yl)methanone
CID 26290398
[(4R)-8-[2-benzyl-3-(2,3-dichlorophenyl)-5-methyl-4-oxopyrazolo[3,4-d]pyrimidin-6-yl]-8-azaspiro[4.5]decan-4-yl]carbamic acid
CID 138593667
tert-butyl N-[[1-(4,5-dichloro-1-methyl-6-oxopyrimidin-2-yl)-4-methylpiperidin-4-yl]methyl]carbamate
CID 139526080
tert-butyl N-[[1-[5-(2,3-dichlorophenyl)-4-isocyano-1-methyl-6-oxopyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 153435014
1-benzyl-3,5-dimethyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrazole-4-carboxamide
CID 56523307
6-(2,3-dihydroindol-1-yl)-2-methyl-N-[(4-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109369066
6-(2,3-dihydroindol-1-yl)-N,N-diethyl-2-methylpyrimidine-4-carboxamide
CID 109373418
N-[(1-benzyl-3-methylpyrrolidin-3-yl)methyl]-2,2,2-trifluoroacetamide
CID 130485423

Frequently Asked Questions

What is the IUPAC name of [1-[1-benzyl-3-(2,3-dihydroindol-1-yl)-5-methyl-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid?
The IUPAC name of [1-[1-benzyl-3-(2,3-dihydroindol-1-yl)-5-methyl-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid (CID 155387398) is [1-[1-benzyl-3-(2,3-dihydroindol-1-yl)-5-methyl-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid.
What is the SMILES notation for [1-[1-benzyl-3-(2,3-dihydroindol-1-yl)-5-methyl-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid?
The canonical SMILES for [1-[1-benzyl-3-(2,3-dihydroindol-1-yl)-5-methyl-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid is Cn1c(N2CCC(C)(CNC(=O)O)CC2)nc2c(c(N3CCc4ccccc43)nn2Cc2ccccc2)c1=O.
What is the InChIKey of [1-[1-benzyl-3-(2,3-dihydroindol-1-yl)-5-methyl-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid?
The InChIKey is PJGHLIVGHYCEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O3/c1-29(19-30-28(38)39)13-16-34(17-14-29)27-31-24-23(26(37)33(27)2)25(32-36(24)18-20-8-4-3-5-9-20)35-15-12-21-10-6-7-11-22(21)35/h3-11,30H,12-19H2,1-2H3,(H,38,39).
What are the key properties of [1-[1-benzyl-3-(2,3-dihydroindol-1-yl)-5-methyl-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid?
[1-[1-benzyl-3-(2,3-dihydroindol-1-yl)-5-methyl-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid has a molecular weight of 527.63 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-benzyl-3-(2,3-dihydroindol-1-yl)-5-methyl-4-oxopyrazolo[5,4-d]pyrimidin-6-yl]-4-methylpiperidin-4-yl]methylcarbamic acid is sourced from PubChem (CID 155387398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).