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

C33H38ClN7O4 — CID 166664357

IUPACtert-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
SMILESCn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(Cl)c5cc[nH]c45)CC3)cnc2c1-c1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C33H38ClN7O4/c1-32(2,3)45-31(43)36-17-21-5-7-22(8-6-21)29-27-28(38-39(29)4)30(42)41(20-37-27)19-33(44)12-15-40(16-13-33)18-23-9-10-25(34)24-11-14-35-26(23)24/h5-11,14,20,35,44H,12-13,15-19H2,1-4H3,(H,36,43)
InChIKeyLPPKOXSUVQXOGQ-UHFFFAOYSA-N
MW632.17 g/mol
LogP4.98
Rot. Bonds7

About 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

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 (PubChem CID 166664357) has the molecular formula C33H38ClN7O4 and a molecular weight of 632.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID166664357
Molecular FormulaC33H38ClN7O4
Molecular Weight632.17 g/mol
Exact Mass631.27
IUPAC Nametert-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
SMILESCn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(Cl)c5cc[nH]c45)CC3)cnc2c1-c1ccc(CNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C33H38ClN7O4/c1-32(2,3)45-31(43)36-17-21-5-7-22(8-6-21)29-27-28(38-39(29)4)30(42)41(20-37-27)19-33(44)12-15-40(16-13-33)18-23-9-10-25(34)24-11-14-35-26(23)24/h5-11,14,20,35,44H,12-13,15-19H2,1-4H3,(H,36,43)
InChIKeyLPPKOXSUVQXOGQ-UHFFFAOYSA-N
XLogP4.98
TPSA130.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.17
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-[[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
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
3-[4-(aminomethyl)phenyl]-6-[[1-[(2-chloro-4-hydroxyphenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 166664132
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
[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-[[4-(2-amino-1,3-thiazol-4-yl)-2-chlorophenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl carbamate
CID 175566869
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-[[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
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
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(Cl)c5cc[nH]c45)CC3)cnc2c1-c1ccc(CNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is LPPKOXSUVQXOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN7O4/c1-32(2,3)45-31(43)36-17-21-5-7-22(8-6-21)29-27-28(38-39(29)4)30(42)41(20-37-27)19-33(44)12-15-40(16-13-33)18-23-9-10-25(34)24-11-14-35-26(23)24/h5-11,14,20,35,44H,12-13,15-19H2,1-4H3,(H,36,43).
What are the key properties of 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?
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 has a molecular weight of 632.17 g/mol, XLogP of 4.98, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166664357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).