2-chloro-4-[7-methoxy-1-methyl-8-[(1-propan-2-ylpiperidin-4-yl)methoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol

C27H31ClN4O3 — CID 135991075

IUPAC2-chloro-4-[7-methoxy-1-methyl-8-[(1-propan-2-ylpiperidin-4-yl)methoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol
SMILESCOc1cc2c(-c3ccc(O)c(Cl)c3)nc3n[nH]c(C)c3c2cc1OCC1CCN(C(C)C)CC1
InChIInChI=1S/C27H31ClN4O3/c1-15(2)32-9-7-17(8-10-32)14-35-24-12-19-20(13-23(24)34-4)26(18-5-6-22(33)21(28)11-18)29-27-25(19)16(3)30-31-27/h5-6,11-13,15,17,33H,7-10,14H2,1-4H3,(H,29,30,31)
InChIKeyHOZRDAMSWIPHGJ-UHFFFAOYSA-N
MW495.02 g/mol
LogP5.95
Rot. Bonds6

About 2-chloro-4-[7-methoxy-1-methyl-8-[(1-propan-2-ylpiperidin-4-yl)methoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol

2-chloro-4-[7-methoxy-1-methyl-8-[(1-propan-2-ylpiperidin-4-yl)methoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol (PubChem CID 135991075) has the molecular formula C27H31ClN4O3 and a molecular weight of 495.02 g/mol. Its IUPAC name is 2-chloro-4-[7-methoxy-1-methyl-8-[(1-propan-2-ylpiperidin-4-yl)methoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol.

Molecular Properties

Compound Name2-chloro-4-[7-methoxy-1-methyl-8-[(1-propan-2-ylpiperidin-4-yl)methoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol
PubChem CID135991075
Molecular FormulaC27H31ClN4O3
Molecular Weight495.02 g/mol
Exact Mass494.21
IUPAC Name2-chloro-4-[7-methoxy-1-methyl-8-[(1-propan-2-ylpiperidin-4-yl)methoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol
SMILESCOc1cc2c(-c3ccc(O)c(Cl)c3)nc3n[nH]c(C)c3c2cc1OCC1CCN(C(C)C)CC1
InChIInChI=1S/C27H31ClN4O3/c1-15(2)32-9-7-17(8-10-32)14-35-24-12-19-20(13-23(24)34-4)26(18-5-6-22(33)21(28)11-18)29-27-25(19)16(3)30-31-27/h5-6,11-13,15,17,33H,7-10,14H2,1-4H3,(H,29,30,31)
InChIKeyHOZRDAMSWIPHGJ-UHFFFAOYSA-N
XLogP5.95
TPSA83.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.02
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(7,8-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)-2-ethoxyphenol
CID 135436649
2-bromo-4-[8-methoxy-1-methyl-9-[(1-methylpiperidin-4-yl)methoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol
CID 135990991
2-chloro-4-(13-methyl-4,8-dioxa-14,15,17-triazatetracyclo[9.7.0.03,9.012,16]octadeca-1,3(9),10,12,15,17-hexaen-18-yl)phenol
CID 135990988
[4-[7-methoxy-1-methyl-8-(piperidin-4-ylmethoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate
CID 66889560
2-chloro-4-[6-fluoro-7-methoxy-1-methyl-8-[2-(4-methylpiperazin-1-yl)ethoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol
CID 135991018
2-chloro-4-[6-fluoro-9-methoxy-1-methyl-8-(2-piperidin-1-ylethoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol
CID 135991097
2-chloro-4-[6-fluoro-9-methoxy-1-methyl-8-(3-morpholin-4-ylpropoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol
CID 135991106
4-(8,9-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)-2-fluorophenol
CID 135502678
4-(6-bromo-8-methoxy-1,7-dimethyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenol
CID 135991058
N-[5-(3,4-dichlorophenyl)-1H-pyrazol-3-yl]-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-amine
CID 54337725
5-(3,4-dimethoxyphenyl)-7,8-dimethoxy-1-phenyl-2H-pyrazolo[3,4-c]isoquinoline
CID 1023805
4-(1-benzyl-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenol
CID 135436677

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[7-methoxy-1-methyl-8-[(1-propan-2-ylpiperidin-4-yl)methoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol?
The IUPAC name of 2-chloro-4-[7-methoxy-1-methyl-8-[(1-propan-2-ylpiperidin-4-yl)methoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol (CID 135991075) is 2-chloro-4-[7-methoxy-1-methyl-8-[(1-propan-2-ylpiperidin-4-yl)methoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol.
What is the SMILES notation for 2-chloro-4-[7-methoxy-1-methyl-8-[(1-propan-2-ylpiperidin-4-yl)methoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol?
The canonical SMILES for 2-chloro-4-[7-methoxy-1-methyl-8-[(1-propan-2-ylpiperidin-4-yl)methoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol is COc1cc2c(-c3ccc(O)c(Cl)c3)nc3n[nH]c(C)c3c2cc1OCC1CCN(C(C)C)CC1.
What is the InChIKey of 2-chloro-4-[7-methoxy-1-methyl-8-[(1-propan-2-ylpiperidin-4-yl)methoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol?
The InChIKey is HOZRDAMSWIPHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O3/c1-15(2)32-9-7-17(8-10-32)14-35-24-12-19-20(13-23(24)34-4)26(18-5-6-22(33)21(28)11-18)29-27-25(19)16(3)30-31-27/h5-6,11-13,15,17,33H,7-10,14H2,1-4H3,(H,29,30,31).
What are the key properties of 2-chloro-4-[7-methoxy-1-methyl-8-[(1-propan-2-ylpiperidin-4-yl)methoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol?
2-chloro-4-[7-methoxy-1-methyl-8-[(1-propan-2-ylpiperidin-4-yl)methoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol has a molecular weight of 495.02 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[7-methoxy-1-methyl-8-[(1-propan-2-ylpiperidin-4-yl)methoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol is sourced from PubChem (CID 135991075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).