tert-butyl-[1-[4-[3-(2-hydroxyethylamino)-8-phenyl-4,5-dihydro-1H-pyrazolo[5,4-f]quinolin-7-yl]phenyl]cyclobutyl]carbamic acid

C33H37N5O3 — CID 67257386

IUPACtert-butyl-[1-[4-[3-(2-hydroxyethylamino)-8-phenyl-4,5-dihydro-1H-pyrazolo[5,4-f]quinolin-7-yl]phenyl]cyclobutyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1(c2ccc(-c3nc4c(cc3-c3ccccc3)-c3[nH]nc(NCCO)c3CC4)cc2)CCC1
InChIInChI=1S/C33H37N5O3/c1-32(2,3)38(31(40)41)33(16-7-17-33)23-12-10-22(11-13-23)28-25(21-8-5-4-6-9-21)20-26-27(35-28)15-14-24-29(26)36-37-30(24)34-18-19-39/h4-6,8-13,20,39H,7,14-19H2,1-3H3,(H,40,41)(H2,34,36,37)
InChIKeyLAUONOXZTYIRNC-UHFFFAOYSA-N
MW551.69 g/mol
LogP6.47
Rot. Bonds7

About tert-butyl-[1-[4-[3-(2-hydroxyethylamino)-8-phenyl-4,5-dihydro-1H-pyrazolo[5,4-f]quinolin-7-yl]phenyl]cyclobutyl]carbamic acid

tert-butyl-[1-[4-[3-(2-hydroxyethylamino)-8-phenyl-4,5-dihydro-1H-pyrazolo[5,4-f]quinolin-7-yl]phenyl]cyclobutyl]carbamic acid (PubChem CID 67257386) has the molecular formula C33H37N5O3 and a molecular weight of 551.69 g/mol. Its IUPAC name is tert-butyl-[1-[4-[3-(2-hydroxyethylamino)-8-phenyl-4,5-dihydro-1H-pyrazolo[5,4-f]quinolin-7-yl]phenyl]cyclobutyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[4-[3-(2-hydroxyethylamino)-8-phenyl-4,5-dihydro-1H-pyrazolo[5,4-f]quinolin-7-yl]phenyl]cyclobutyl]carbamic acid
PubChem CID67257386
Molecular FormulaC33H37N5O3
Molecular Weight551.69 g/mol
Exact Mass551.29
IUPAC Nametert-butyl-[1-[4-[3-(2-hydroxyethylamino)-8-phenyl-4,5-dihydro-1H-pyrazolo[5,4-f]quinolin-7-yl]phenyl]cyclobutyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)C1(c2ccc(-c3nc4c(cc3-c3ccccc3)-c3[nH]nc(NCCO)c3CC4)cc2)CCC1
InChIInChI=1S/C33H37N5O3/c1-32(2,3)38(31(40)41)33(16-7-17-33)23-12-10-22(11-13-23)28-25(21-8-5-4-6-9-21)20-26-27(35-28)15-14-24-29(26)36-37-30(24)34-18-19-39/h4-6,8-13,20,39H,7,14-19H2,1-3H3,(H,40,41)(H2,34,36,37)
InChIKeyLAUONOXZTYIRNC-UHFFFAOYSA-N
XLogP6.47
TPSA114.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 56.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[4-[3-(2-hydroxyethylamino)-8-phenyl-4,5-dihydro-1H-pyrazolo[5,4-f]quinolin-7-yl]phenyl]cyclobutyl]carbamic acid?
The IUPAC name of tert-butyl-[1-[4-[3-(2-hydroxyethylamino)-8-phenyl-4,5-dihydro-1H-pyrazolo[5,4-f]quinolin-7-yl]phenyl]cyclobutyl]carbamic acid (CID 67257386) is tert-butyl-[1-[4-[3-(2-hydroxyethylamino)-8-phenyl-4,5-dihydro-1H-pyrazolo[5,4-f]quinolin-7-yl]phenyl]cyclobutyl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[4-[3-(2-hydroxyethylamino)-8-phenyl-4,5-dihydro-1H-pyrazolo[5,4-f]quinolin-7-yl]phenyl]cyclobutyl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[4-[3-(2-hydroxyethylamino)-8-phenyl-4,5-dihydro-1H-pyrazolo[5,4-f]quinolin-7-yl]phenyl]cyclobutyl]carbamic acid is CC(C)(C)N(C(=O)O)C1(c2ccc(-c3nc4c(cc3-c3ccccc3)-c3[nH]nc(NCCO)c3CC4)cc2)CCC1.
What is the InChIKey of tert-butyl-[1-[4-[3-(2-hydroxyethylamino)-8-phenyl-4,5-dihydro-1H-pyrazolo[5,4-f]quinolin-7-yl]phenyl]cyclobutyl]carbamic acid?
The InChIKey is LAUONOXZTYIRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O3/c1-32(2,3)38(31(40)41)33(16-7-17-33)23-12-10-22(11-13-23)28-25(21-8-5-4-6-9-21)20-26-27(35-28)15-14-24-29(26)36-37-30(24)34-18-19-39/h4-6,8-13,20,39H,7,14-19H2,1-3H3,(H,40,41)(H2,34,36,37).
What are the key properties of tert-butyl-[1-[4-[3-(2-hydroxyethylamino)-8-phenyl-4,5-dihydro-1H-pyrazolo[5,4-f]quinolin-7-yl]phenyl]cyclobutyl]carbamic acid?
tert-butyl-[1-[4-[3-(2-hydroxyethylamino)-8-phenyl-4,5-dihydro-1H-pyrazolo[5,4-f]quinolin-7-yl]phenyl]cyclobutyl]carbamic acid has a molecular weight of 551.69 g/mol, XLogP of 6.47, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[4-[3-(2-hydroxyethylamino)-8-phenyl-4,5-dihydro-1H-pyrazolo[5,4-f]quinolin-7-yl]phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 67257386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).