tert-butyl [4-[7-methoxy-9-methyl-8-[(1-methylpiperidin-4-yl)methoxy]-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] carbonate

C30H36N4O5 — CID 68953467

IUPACtert-butyl [4-[7-methoxy-9-methyl-8-[(1-methylpiperidin-4-yl)methoxy]-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] carbonate
SMILESCOc1cc2c(-c3ccc(OC(=O)OC(C)(C)C)cc3)nc3[nH]ncc3c2c(C)c1OCC1CCN(C)CC1
InChIInChI=1S/C30H36N4O5/c1-18-25-22(15-24(36-6)27(18)37-17-19-11-13-34(5)14-12-19)26(32-28-23(25)16-31-33-28)20-7-9-21(10-8-20)38-29(35)39-30(2,3)4/h7-10,15-16,19H,11-14,17H2,1-6H3,(H,31,32,33)
InChIKeyVJQQDRBQRXRWRP-UHFFFAOYSA-N
MW532.64 g/mol
LogP6.13
Rot. Bonds6

About tert-butyl [4-[7-methoxy-9-methyl-8-[(1-methylpiperidin-4-yl)methoxy]-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] carbonate

tert-butyl [4-[7-methoxy-9-methyl-8-[(1-methylpiperidin-4-yl)methoxy]-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] carbonate (PubChem CID 68953467) has the molecular formula C30H36N4O5 and a molecular weight of 532.64 g/mol. Its IUPAC name is tert-butyl [4-[7-methoxy-9-methyl-8-[(1-methylpiperidin-4-yl)methoxy]-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [4-[7-methoxy-9-methyl-8-[(1-methylpiperidin-4-yl)methoxy]-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] carbonate
PubChem CID68953467
Molecular FormulaC30H36N4O5
Molecular Weight532.64 g/mol
Exact Mass532.27
IUPAC Nametert-butyl [4-[7-methoxy-9-methyl-8-[(1-methylpiperidin-4-yl)methoxy]-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] carbonate
SMILESCOc1cc2c(-c3ccc(OC(=O)OC(C)(C)C)cc3)nc3[nH]ncc3c2c(C)c1OCC1CCN(C)CC1
InChIInChI=1S/C30H36N4O5/c1-18-25-22(15-24(36-6)27(18)37-17-19-11-13-34(5)14-12-19)26(32-28-23(25)16-31-33-28)20-7-9-21(10-8-20)38-29(35)39-30(2,3)4/h7-10,15-16,19H,11-14,17H2,1-6H3,(H,31,32,33)
InChIKeyVJQQDRBQRXRWRP-UHFFFAOYSA-N
XLogP6.13
TPSA98.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-[8-methoxy-1-methyl-9-[(1-methylpiperidin-4-yl)methoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol
CID 135990991
[4-[7-methoxy-1-methyl-8-(piperidin-4-ylmethoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate
CID 66889560
methyl [2-[6-[3-(1-methylpiperidin-4-yl)propylamino]-3-pyridinyl]-3H-benzimidazol-5-yl] carbonate
CID 68657468
4-[(4-methoxy-3-methylphenoxy)methyl]-1-methylpiperidine
CID 58748493
[4-[7,8-bis(1-methoxypiperidin-4-yl)-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate
CID 68952388
3,4,5-trimethoxy-N-[2-(1-methylpiperidin-4-yl)ethyl]benzamide
CID 99702429
tert-butyl [4-[(7-methoxyphthalazin-1-yl)oxymethyl]piperidin-1-yl] carbonate
CID 67065380
[6-(4-hydroxyphenyl)-1H-pyrazolo[5,4-b]pyridin-4-yl] N-(1-methylpiperidin-4-yl)carbamate
CID 137066588
5-[(1-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridine
CID 59774841
2-methoxy-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 22914678
6-(4-methoxyphenyl)-N-[2-(1-methylpiperidin-4-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 131911083
tert-butyl (3R)-3-[[5-chloro-2-hydrazinyl-6-(4-methylphenyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
CID 118652671

Frequently Asked Questions

What is the IUPAC name of tert-butyl [4-[7-methoxy-9-methyl-8-[(1-methylpiperidin-4-yl)methoxy]-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] carbonate?
The IUPAC name of tert-butyl [4-[7-methoxy-9-methyl-8-[(1-methylpiperidin-4-yl)methoxy]-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] carbonate (CID 68953467) is tert-butyl [4-[7-methoxy-9-methyl-8-[(1-methylpiperidin-4-yl)methoxy]-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] carbonate.
What is the SMILES notation for tert-butyl [4-[7-methoxy-9-methyl-8-[(1-methylpiperidin-4-yl)methoxy]-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] carbonate?
The canonical SMILES for tert-butyl [4-[7-methoxy-9-methyl-8-[(1-methylpiperidin-4-yl)methoxy]-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] carbonate is COc1cc2c(-c3ccc(OC(=O)OC(C)(C)C)cc3)nc3[nH]ncc3c2c(C)c1OCC1CCN(C)CC1.
What is the InChIKey of tert-butyl [4-[7-methoxy-9-methyl-8-[(1-methylpiperidin-4-yl)methoxy]-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] carbonate?
The InChIKey is VJQQDRBQRXRWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O5/c1-18-25-22(15-24(36-6)27(18)37-17-19-11-13-34(5)14-12-19)26(32-28-23(25)16-31-33-28)20-7-9-21(10-8-20)38-29(35)39-30(2,3)4/h7-10,15-16,19H,11-14,17H2,1-6H3,(H,31,32,33).
What are the key properties of tert-butyl [4-[7-methoxy-9-methyl-8-[(1-methylpiperidin-4-yl)methoxy]-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] carbonate?
tert-butyl [4-[7-methoxy-9-methyl-8-[(1-methylpiperidin-4-yl)methoxy]-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] carbonate has a molecular weight of 532.64 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [4-[7-methoxy-9-methyl-8-[(1-methylpiperidin-4-yl)methoxy]-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] carbonate is sourced from PubChem (CID 68953467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).