methyl 3-chloro-4-[4-hydroxy-4-[[2-methyl-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]piperidin-1-yl]benzoate

C32H37ClN6O6 — CID 162651617

IUPACmethyl 3-chloro-4-[4-hydroxy-4-[[2-methyl-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(O)(Cn3cnc4c(-c5ccc(CNC(=O)OC(C)(C)C)cc5)n(C)nc4c3=O)CC2)c(Cl)c1
InChIInChI=1S/C32H37ClN6O6/c1-31(2,3)45-30(42)34-17-20-6-8-21(9-7-20)27-25-26(36-37(27)4)28(40)39(19-35-25)18-32(43)12-14-38(15-13-32)24-11-10-22(16-23(24)33)29(41)44-5/h6-11,16,19,43H,12-15,17-18H2,1-5H3,(H,34,42)
InChIKeyKESVJGHNRWVBMM-UHFFFAOYSA-N
MW637.14 g/mol
LogP4.29
Rot. Bonds7

About methyl 3-chloro-4-[4-hydroxy-4-[[2-methyl-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]piperidin-1-yl]benzoate

methyl 3-chloro-4-[4-hydroxy-4-[[2-methyl-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]piperidin-1-yl]benzoate (PubChem CID 162651617) has the molecular formula C32H37ClN6O6 and a molecular weight of 637.14 g/mol. Its IUPAC name is methyl 3-chloro-4-[4-hydroxy-4-[[2-methyl-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4-[4-hydroxy-4-[[2-methyl-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]piperidin-1-yl]benzoate
PubChem CID162651617
Molecular FormulaC32H37ClN6O6
Molecular Weight637.14 g/mol
Exact Mass636.25
IUPAC Namemethyl 3-chloro-4-[4-hydroxy-4-[[2-methyl-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(O)(Cn3cnc4c(-c5ccc(CNC(=O)OC(C)(C)C)cc5)n(C)nc4c3=O)CC2)c(Cl)c1
InChIInChI=1S/C32H37ClN6O6/c1-31(2,3)45-30(42)34-17-20-6-8-21(9-7-20)27-25-26(36-37(27)4)28(40)39(19-35-25)18-32(43)12-14-38(15-13-32)24-11-10-22(16-23(24)33)29(41)44-5/h6-11,16,19,43H,12-15,17-18H2,1-5H3,(H,34,42)
InChIKeyKESVJGHNRWVBMM-UHFFFAOYSA-N
XLogP4.29
TPSA140.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.14
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze methyl 3-chloro-4-[4-hydroxy-4-[[2-methyl-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]piperidin-1-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[[4-[6-[[1-[(4-chloro-1H-indol-7-yl)methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate
CID 166664357
tert-butyl N-[[4-[6-[[1-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-fluorophenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate
CID 166664485
tert-butyl N-[[4-[6-[[1-[[2-fluoro-4-(1,3-oxazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]carbamate
CID 166664127
tert-butyl N-[2-[2-[2-[2-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 166556096
[4-[6-[[1-(3-cyclobutylpropanoyl)-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methylcarbamic acid
CID 139415076
[4-[6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl N-(2-fluoroethyl)carbamate
CID 175566804
[4-[6-[[1-[[2-chloro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl N-(quinolin-3-ylmethyl)carbamate
CID 175566833
[4-[6-[[1-[[2-chloro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl N-(pyrimidin-4-ylmethyl)carbamate
CID 175566796
N-[[4-[6-[[1-[[2-chloro-4-(1,3-oxazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]formamide
CID 166664071
3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 166664082
methyl 3-chloro-4-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperazin-1-yl]benzoate
CID 163391609
5-[2-(2-ethenyl-4,5-dihydroxyphenyl)ethylamino]-N-[[4-[6-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]pentanamide
CID 166555256

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4-[4-hydroxy-4-[[2-methyl-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]piperidin-1-yl]benzoate?
The IUPAC name of methyl 3-chloro-4-[4-hydroxy-4-[[2-methyl-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]piperidin-1-yl]benzoate (CID 162651617) is methyl 3-chloro-4-[4-hydroxy-4-[[2-methyl-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 3-chloro-4-[4-hydroxy-4-[[2-methyl-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]piperidin-1-yl]benzoate?
The canonical SMILES for methyl 3-chloro-4-[4-hydroxy-4-[[2-methyl-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]piperidin-1-yl]benzoate is COC(=O)c1ccc(N2CCC(O)(Cn3cnc4c(-c5ccc(CNC(=O)OC(C)(C)C)cc5)n(C)nc4c3=O)CC2)c(Cl)c1.
What is the InChIKey of methyl 3-chloro-4-[4-hydroxy-4-[[2-methyl-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]piperidin-1-yl]benzoate?
The InChIKey is KESVJGHNRWVBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN6O6/c1-31(2,3)45-30(42)34-17-20-6-8-21(9-7-20)27-25-26(36-37(27)4)28(40)39(19-35-25)18-32(43)12-14-38(15-13-32)24-11-10-22(16-23(24)33)29(41)44-5/h6-11,16,19,43H,12-15,17-18H2,1-5H3,(H,34,42).
What are the key properties of methyl 3-chloro-4-[4-hydroxy-4-[[2-methyl-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]piperidin-1-yl]benzoate?
methyl 3-chloro-4-[4-hydroxy-4-[[2-methyl-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]piperidin-1-yl]benzoate has a molecular weight of 637.14 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4-[4-hydroxy-4-[[2-methyl-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]piperidin-1-yl]benzoate is sourced from PubChem (CID 162651617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).