(2R,4S)-4-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]oxolane-2-carboxylic acid

C31H34F3N5O6 — CID 135389495

IUPAC(2R,4S)-4-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]oxolane-2-carboxylic acid
SMILESNc1nc2c(c(N3CCN(CCO[C@@H]4CO[C@@H](C(=O)O)C4)CC3)n1)CCc1cc(OCc3ccc(OC(F)(F)F)cc3)ccc1-2
InChIInChI=1S/C31H34F3N5O6/c32-31(33,34)45-21-4-1-19(2-5-21)17-43-22-6-8-24-20(15-22)3-7-25-27(24)36-30(35)37-28(25)39-11-9-38(10-12-39)13-14-42-23-16-26(29(40)41)44-18-23/h1-2,4-6,8,15,23,26H,3,7,9-14,16-18H2,(H,40,41)(H2,35,36,37)/t23-,26+/m0/s1
InChIKeyZMNQVJOPALDWJH-JYFHCDHNSA-N
MW629.64 g/mol
LogP3.68
Rot. Bonds10

About (2R,4S)-4-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]oxolane-2-carboxylic acid

(2R,4S)-4-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]oxolane-2-carboxylic acid (PubChem CID 135389495) has the molecular formula C31H34F3N5O6 and a molecular weight of 629.64 g/mol. Its IUPAC name is (2R,4S)-4-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]oxolane-2-carboxylic acid
PubChem CID135389495
Molecular FormulaC31H34F3N5O6
Molecular Weight629.64 g/mol
Exact Mass629.25
IUPAC Name(2R,4S)-4-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]oxolane-2-carboxylic acid
SMILESNc1nc2c(c(N3CCN(CCO[C@@H]4CO[C@@H](C(=O)O)C4)CC3)n1)CCc1cc(OCc3ccc(OC(F)(F)F)cc3)ccc1-2
InChIInChI=1S/C31H34F3N5O6/c32-31(33,34)45-21-4-1-19(2-5-21)17-43-22-6-8-24-20(15-22)3-7-25-27(24)36-30(35)37-28(25)39-11-9-38(10-12-39)13-14-42-23-16-26(29(40)41)44-18-23/h1-2,4-6,8,15,23,26H,3,7,9-14,16-18H2,(H,40,41)(H2,35,36,37)/t23-,26+/m0/s1
InChIKeyZMNQVJOPALDWJH-JYFHCDHNSA-N
XLogP3.68
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.64
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (2R,4S)-4-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]oxolane-2-carboxylic acid with MolForge

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Related Compounds

3-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-N-hydroxycyclobutane-1-carboxamide
CID 135389161
5-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]furan-2-carboxylic acid
CID 135389234
4-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclohexane-1-carboxylic acid;dihydrochloride
CID 135389301
3-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclohexane-1-carboxylic acid
CID 135389141
cis-(1S,3R)-3-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclohexane-1-carboxylic acid;dihydrochloride
CID 135389136
methyl 5-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]furan-2-carboxylate
CID 135389177
4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-1-methylcyclohexane-1-carboxylic acid
CID 135389229
3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxymethyl]cyclopentane-1-carboxylic acid
CID 135389380
methyl 4-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]benzoate
CID 135389237
3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid
CID 135389092
3-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carboxylic acid;hydrochloride
CID 135389332
2-[2-[2-[4-[2-amino-8-[(4-chlorophenyl)methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]phenyl]acetic acid;dihydrochloride
CID 135389520

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]oxolane-2-carboxylic acid?
The IUPAC name of (2R,4S)-4-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]oxolane-2-carboxylic acid (CID 135389495) is (2R,4S)-4-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]oxolane-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]oxolane-2-carboxylic acid?
The canonical SMILES for (2R,4S)-4-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]oxolane-2-carboxylic acid is Nc1nc2c(c(N3CCN(CCO[C@@H]4CO[C@@H](C(=O)O)C4)CC3)n1)CCc1cc(OCc3ccc(OC(F)(F)F)cc3)ccc1-2.
What is the InChIKey of (2R,4S)-4-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]oxolane-2-carboxylic acid?
The InChIKey is ZMNQVJOPALDWJH-JYFHCDHNSA-N. The full InChI is InChI=1S/C31H34F3N5O6/c32-31(33,34)45-21-4-1-19(2-5-21)17-43-22-6-8-24-20(15-22)3-7-25-27(24)36-30(35)37-28(25)39-11-9-38(10-12-39)13-14-42-23-16-26(29(40)41)44-18-23/h1-2,4-6,8,15,23,26H,3,7,9-14,16-18H2,(H,40,41)(H2,35,36,37)/t23-,26+/m0/s1.
What are the key properties of (2R,4S)-4-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]oxolane-2-carboxylic acid?
(2R,4S)-4-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]oxolane-2-carboxylic acid has a molecular weight of 629.64 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[2-[4-[2-amino-8-[[4-(trifluoromethoxy)phenyl]methoxy]-5,6-dihydrobenzo[h]quinazolin-4-yl]piperazin-1-yl]ethoxy]oxolane-2-carboxylic acid is sourced from PubChem (CID 135389495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).