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

C35H39N5O3 — CID 67256805

IUPACtert-butyl-[1-[4-(3-morpholin-4-yl-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(N5CCOCC5)c3CC4)cc2)CCC1
InChIInChI=1S/C35H39N5O3/c1-34(2,3)40(33(41)42)35(16-7-17-35)25-12-10-24(11-13-25)30-27(23-8-5-4-6-9-23)22-28-29(36-30)15-14-26-31(28)37-38-32(26)39-18-20-43-21-19-39/h4-6,8-13,22H,7,14-21H2,1-3H3,(H,37,38)(H,41,42)
InChIKeyTVKYOADDLSUCMB-UHFFFAOYSA-N
MW577.73 g/mol
LogP6.90
Rot. Bonds5

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

tert-butyl-[1-[4-(3-morpholin-4-yl-8-phenyl-4,5-dihydro-1H-pyrazolo[5,4-f]quinolin-7-yl)phenyl]cyclobutyl]carbamic acid (PubChem CID 67256805) has the molecular formula C35H39N5O3 and a molecular weight of 577.73 g/mol. Its IUPAC name is tert-butyl-[1-[4-(3-morpholin-4-yl-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-morpholin-4-yl-8-phenyl-4,5-dihydro-1H-pyrazolo[5,4-f]quinolin-7-yl)phenyl]cyclobutyl]carbamic acid
PubChem CID67256805
Molecular FormulaC35H39N5O3
Molecular Weight577.73 g/mol
Exact Mass577.31
IUPAC Nametert-butyl-[1-[4-(3-morpholin-4-yl-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(N5CCOCC5)c3CC4)cc2)CCC1
InChIInChI=1S/C35H39N5O3/c1-34(2,3)40(33(41)42)35(16-7-17-35)25-12-10-24(11-13-25)30-27(23-8-5-4-6-9-23)22-28-29(36-30)15-14-26-31(28)37-38-32(26)39-18-20-43-21-19-39/h4-6,8-13,22H,7,14-21H2,1-3H3,(H,37,38)(H,41,42)
InChIKeyTVKYOADDLSUCMB-UHFFFAOYSA-N
XLogP6.90
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[4-(3-morpholin-4-yl-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-morpholin-4-yl-8-phenyl-4,5-dihydro-1H-pyrazolo[5,4-f]quinolin-7-yl)phenyl]cyclobutyl]carbamic acid (CID 67256805) is tert-butyl-[1-[4-(3-morpholin-4-yl-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-morpholin-4-yl-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-morpholin-4-yl-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(N5CCOCC5)c3CC4)cc2)CCC1.
What is the InChIKey of tert-butyl-[1-[4-(3-morpholin-4-yl-8-phenyl-4,5-dihydro-1H-pyrazolo[5,4-f]quinolin-7-yl)phenyl]cyclobutyl]carbamic acid?
The InChIKey is TVKYOADDLSUCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O3/c1-34(2,3)40(33(41)42)35(16-7-17-35)25-12-10-24(11-13-25)30-27(23-8-5-4-6-9-23)22-28-29(36-30)15-14-26-31(28)37-38-32(26)39-18-20-43-21-19-39/h4-6,8-13,22H,7,14-21H2,1-3H3,(H,37,38)(H,41,42).
What are the key properties of tert-butyl-[1-[4-(3-morpholin-4-yl-8-phenyl-4,5-dihydro-1H-pyrazolo[5,4-f]quinolin-7-yl)phenyl]cyclobutyl]carbamic acid?
tert-butyl-[1-[4-(3-morpholin-4-yl-8-phenyl-4,5-dihydro-1H-pyrazolo[5,4-f]quinolin-7-yl)phenyl]cyclobutyl]carbamic acid has a molecular weight of 577.73 g/mol, XLogP of 6.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[4-(3-morpholin-4-yl-8-phenyl-4,5-dihydro-1H-pyrazolo[5,4-f]quinolin-7-yl)phenyl]cyclobutyl]carbamic acid is sourced from PubChem (CID 67256805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).