4-[4-amino-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-2-yl]-1-(oxolan-2-yl)butan-1-one

C22H23N5O2 — CID 161226314

IUPAC4-[4-amino-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-2-yl]-1-(oxolan-2-yl)butan-1-one
SMILESNc1nc2cc(-c3ccn[nH]3)ccc2c2[nH]c(CCCC(=O)C3CCCO3)cc12
InChIInChI=1S/C22H23N5O2/c23-22-16-12-14(3-1-4-19(28)20-5-2-10-29-20)25-21(16)15-7-6-13(11-18(15)26-22)17-8-9-24-27-17/h6-9,11-12,20,25H,1-5,10H2,(H2,23,26)(H,24,27)
InChIKeyUYECFPBTLSBBQO-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.76
Rot. Bonds6

About 4-[4-amino-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-2-yl]-1-(oxolan-2-yl)butan-1-one

4-[4-amino-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-2-yl]-1-(oxolan-2-yl)butan-1-one (PubChem CID 161226314) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 4-[4-amino-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-2-yl]-1-(oxolan-2-yl)butan-1-one.

Molecular Properties

Compound Name4-[4-amino-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-2-yl]-1-(oxolan-2-yl)butan-1-one
PubChem CID161226314
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name4-[4-amino-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-2-yl]-1-(oxolan-2-yl)butan-1-one
SMILESNc1nc2cc(-c3ccn[nH]3)ccc2c2[nH]c(CCCC(=O)C3CCCO3)cc12
InChIInChI=1S/C22H23N5O2/c23-22-16-12-14(3-1-4-19(28)20-5-2-10-29-20)25-21(16)15-7-6-13(11-18(15)26-22)17-8-9-24-27-17/h6-9,11-12,20,25H,1-5,10H2,(H2,23,26)(H,24,27)
InChIKeyUYECFPBTLSBBQO-UHFFFAOYSA-N
XLogP3.76
TPSA109.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-2-yl]-1-(oxolan-2-yl)butan-1-one?
The IUPAC name of 4-[4-amino-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-2-yl]-1-(oxolan-2-yl)butan-1-one (CID 161226314) is 4-[4-amino-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-2-yl]-1-(oxolan-2-yl)butan-1-one.
What is the SMILES notation for 4-[4-amino-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-2-yl]-1-(oxolan-2-yl)butan-1-one?
The canonical SMILES for 4-[4-amino-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-2-yl]-1-(oxolan-2-yl)butan-1-one is Nc1nc2cc(-c3ccn[nH]3)ccc2c2[nH]c(CCCC(=O)C3CCCO3)cc12.
What is the InChIKey of 4-[4-amino-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-2-yl]-1-(oxolan-2-yl)butan-1-one?
The InChIKey is UYECFPBTLSBBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c23-22-16-12-14(3-1-4-19(28)20-5-2-10-29-20)25-21(16)15-7-6-13(11-18(15)26-22)17-8-9-24-27-17/h6-9,11-12,20,25H,1-5,10H2,(H2,23,26)(H,24,27).
What are the key properties of 4-[4-amino-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-2-yl]-1-(oxolan-2-yl)butan-1-one?
4-[4-amino-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-2-yl]-1-(oxolan-2-yl)butan-1-one has a molecular weight of 389.46 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-7-(1H-pyrazol-5-yl)-1H-pyrrolo[3,2-c]quinolin-2-yl]-1-(oxolan-2-yl)butan-1-one is sourced from PubChem (CID 161226314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).