tert-butyl 4-[[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-nitroquinolin-4-yl]amino]-2-prop-2-enylpiperidine-1-carboxylate

C28H36BrClFN5O5 — CID 158482854

IUPACtert-butyl 4-[[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-nitroquinolin-4-yl]amino]-2-prop-2-enylpiperidine-1-carboxylate
SMILESC=CCC1CC(Nc2c([N+](=O)[O-])c(OC[C@@H]3CCCN3C)nc3c(F)c(Br)c(Cl)cc23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H36BrClFN5O5/c1-6-8-17-13-16(10-12-35(17)27(37)41-28(2,3)4)32-24-19-14-20(30)21(29)22(31)23(19)33-26(25(24)36(38)39)40-15-18-9-7-11-34(18)5/h6,14,16-18H,1,7-13,15H2,2-5H3,(H,32,33)/t16?,17?,18-/m0/s1
InChIKeyHHSSGUPVNJJFOU-ABHNRTSZSA-N
MW656.98 g/mol
LogP6.93
Rot. Bonds8

About tert-butyl 4-[[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-nitroquinolin-4-yl]amino]-2-prop-2-enylpiperidine-1-carboxylate

tert-butyl 4-[[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-nitroquinolin-4-yl]amino]-2-prop-2-enylpiperidine-1-carboxylate (PubChem CID 158482854) has the molecular formula C28H36BrClFN5O5 and a molecular weight of 656.98 g/mol. Its IUPAC name is tert-butyl 4-[[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-nitroquinolin-4-yl]amino]-2-prop-2-enylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-nitroquinolin-4-yl]amino]-2-prop-2-enylpiperidine-1-carboxylate
PubChem CID158482854
Molecular FormulaC28H36BrClFN5O5
Molecular Weight656.98 g/mol
Exact Mass655.16
IUPAC Nametert-butyl 4-[[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-nitroquinolin-4-yl]amino]-2-prop-2-enylpiperidine-1-carboxylate
SMILESC=CCC1CC(Nc2c([N+](=O)[O-])c(OC[C@@H]3CCCN3C)nc3c(F)c(Br)c(Cl)cc23)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C28H36BrClFN5O5/c1-6-8-17-13-16(10-12-35(17)27(37)41-28(2,3)4)32-24-19-14-20(30)21(29)22(31)23(19)33-26(25(24)36(38)39)40-15-18-9-7-11-34(18)5/h6,14,16-18H,1,7-13,15H2,2-5H3,(H,32,33)/t16?,17?,18-/m0/s1
InChIKeyHHSSGUPVNJJFOU-ABHNRTSZSA-N
XLogP6.93
TPSA110.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.98
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-nitroquinolin-4-yl]amino]-2-prop-2-enylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-nitroquinolin-4-yl]amino]-2-prop-2-enylpiperidine-1-carboxylate (CID 158482854) is tert-butyl 4-[[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-nitroquinolin-4-yl]amino]-2-prop-2-enylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-nitroquinolin-4-yl]amino]-2-prop-2-enylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-nitroquinolin-4-yl]amino]-2-prop-2-enylpiperidine-1-carboxylate is C=CCC1CC(Nc2c([N+](=O)[O-])c(OC[C@@H]3CCCN3C)nc3c(F)c(Br)c(Cl)cc23)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-nitroquinolin-4-yl]amino]-2-prop-2-enylpiperidine-1-carboxylate?
The InChIKey is HHSSGUPVNJJFOU-ABHNRTSZSA-N. The full InChI is InChI=1S/C28H36BrClFN5O5/c1-6-8-17-13-16(10-12-35(17)27(37)41-28(2,3)4)32-24-19-14-20(30)21(29)22(31)23(19)33-26(25(24)36(38)39)40-15-18-9-7-11-34(18)5/h6,14,16-18H,1,7-13,15H2,2-5H3,(H,32,33)/t16?,17?,18-/m0/s1.
What are the key properties of tert-butyl 4-[[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-nitroquinolin-4-yl]amino]-2-prop-2-enylpiperidine-1-carboxylate?
tert-butyl 4-[[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-nitroquinolin-4-yl]amino]-2-prop-2-enylpiperidine-1-carboxylate has a molecular weight of 656.98 g/mol, XLogP of 6.93, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-nitroquinolin-4-yl]amino]-2-prop-2-enylpiperidine-1-carboxylate is sourced from PubChem (CID 158482854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).