4-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)-2-pyrrolidin-1-ylbenzonitrile

C23H21N5O2 — CID 56592174

IUPAC4-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)-2-pyrrolidin-1-ylbenzonitrile
SMILESCOc1cc2ncc3[nH]nc(-c4ccc(C#N)c(N5CCCC5)c4)c3c2cc1OC
InChIInChI=1S/C23H21N5O2/c1-29-20-10-16-17(11-21(20)30-2)25-13-18-22(16)23(27-26-18)14-5-6-15(12-24)19(9-14)28-7-3-4-8-28/h5-6,9-11,13H,3-4,7-8H2,1-2H3,(H,26,27)
InChIKeyUCDCMZCVSTXEAI-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.27
Rot. Bonds4

About 4-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)-2-pyrrolidin-1-ylbenzonitrile

4-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)-2-pyrrolidin-1-ylbenzonitrile (PubChem CID 56592174) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 4-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)-2-pyrrolidin-1-ylbenzonitrile.

Molecular Properties

Compound Name4-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)-2-pyrrolidin-1-ylbenzonitrile
PubChem CID56592174
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name4-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)-2-pyrrolidin-1-ylbenzonitrile
SMILESCOc1cc2ncc3[nH]nc(-c4ccc(C#N)c(N5CCCC5)c4)c3c2cc1OC
InChIInChI=1S/C23H21N5O2/c1-29-20-10-16-17(11-21(20)30-2)25-13-18-22(16)23(27-26-18)14-5-6-15(12-24)19(9-14)28-7-3-4-8-28/h5-6,9-11,13H,3-4,7-8H2,1-2H3,(H,26,27)
InChIKeyUCDCMZCVSTXEAI-UHFFFAOYSA-N
XLogP4.27
TPSA87.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)-2-pyrrolidin-1-ylbenzonitrile?
The IUPAC name of 4-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)-2-pyrrolidin-1-ylbenzonitrile (CID 56592174) is 4-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)-2-pyrrolidin-1-ylbenzonitrile.
What is the SMILES notation for 4-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)-2-pyrrolidin-1-ylbenzonitrile?
The canonical SMILES for 4-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)-2-pyrrolidin-1-ylbenzonitrile is COc1cc2ncc3[nH]nc(-c4ccc(C#N)c(N5CCCC5)c4)c3c2cc1OC.
What is the InChIKey of 4-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)-2-pyrrolidin-1-ylbenzonitrile?
The InChIKey is UCDCMZCVSTXEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-29-20-10-16-17(11-21(20)30-2)25-13-18-22(16)23(27-26-18)14-5-6-15(12-24)19(9-14)28-7-3-4-8-28/h5-6,9-11,13H,3-4,7-8H2,1-2H3,(H,26,27).
What are the key properties of 4-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)-2-pyrrolidin-1-ylbenzonitrile?
4-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)-2-pyrrolidin-1-ylbenzonitrile has a molecular weight of 399.45 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,8-dimethoxy-3H-pyrazolo[3,4-c]quinolin-1-yl)-2-pyrrolidin-1-ylbenzonitrile is sourced from PubChem (CID 56592174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).