1-O-tert-butyl 4-O-methyl 4-[[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-nitroquinolin-4-yl]amino]piperidine-1,4-dicarboxylate

C27H34BrClFN5O7 — CID 158295017

IUPAC1-O-tert-butyl 4-O-methyl 4-[[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-nitroquinolin-4-yl]amino]piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(Nc2c([N+](=O)[O-])c(OC[C@@H]3CCCN3C)nc3c(F)c(Br)c(Cl)cc23)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H34BrClFN5O7/c1-26(2,3)42-25(37)34-11-8-27(9-12-34,24(36)40-5)32-21-16-13-17(29)18(28)19(30)20(16)31-23(22(21)35(38)39)41-14-15-7-6-10-33(15)4/h13,15H,6-12,14H2,1-5H3,(H,31,32)/t15-/m0/s1
InChIKeyGLUPWLDLEGMDDC-HNNXBMFYSA-N
MW674.95 g/mol
LogP5.53
Rot. Bonds7

About 1-O-tert-butyl 4-O-methyl 4-[[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-nitroquinolin-4-yl]amino]piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-methyl 4-[[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-nitroquinolin-4-yl]amino]piperidine-1,4-dicarboxylate (PubChem CID 158295017) has the molecular formula C27H34BrClFN5O7 and a molecular weight of 674.95 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 4-[[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-nitroquinolin-4-yl]amino]piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl 4-[[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-nitroquinolin-4-yl]amino]piperidine-1,4-dicarboxylate
PubChem CID158295017
Molecular FormulaC27H34BrClFN5O7
Molecular Weight674.95 g/mol
Exact Mass673.13
IUPAC Name1-O-tert-butyl 4-O-methyl 4-[[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-nitroquinolin-4-yl]amino]piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(Nc2c([N+](=O)[O-])c(OC[C@@H]3CCCN3C)nc3c(F)c(Br)c(Cl)cc23)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H34BrClFN5O7/c1-26(2,3)42-25(37)34-11-8-27(9-12-34,24(36)40-5)32-21-16-13-17(29)18(28)19(30)20(16)31-23(22(21)35(38)39)41-14-15-7-6-10-33(15)4/h13,15H,6-12,14H2,1-5H3,(H,31,32)/t15-/m0/s1
InChIKeyGLUPWLDLEGMDDC-HNNXBMFYSA-N
XLogP5.53
TPSA136.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.95
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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 1-O-tert-butyl 4-O-methyl 4-[[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-nitroquinolin-4-yl]amino]piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl 4-[[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-nitroquinolin-4-yl]amino]piperidine-1,4-dicarboxylate (CID 158295017) is 1-O-tert-butyl 4-O-methyl 4-[[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-nitroquinolin-4-yl]amino]piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl 4-[[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-nitroquinolin-4-yl]amino]piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl 4-[[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-nitroquinolin-4-yl]amino]piperidine-1,4-dicarboxylate is COC(=O)C1(Nc2c([N+](=O)[O-])c(OC[C@@H]3CCCN3C)nc3c(F)c(Br)c(Cl)cc23)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl 4-[[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-nitroquinolin-4-yl]amino]piperidine-1,4-dicarboxylate?
The InChIKey is GLUPWLDLEGMDDC-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H34BrClFN5O7/c1-26(2,3)42-25(37)34-11-8-27(9-12-34,24(36)40-5)32-21-16-13-17(29)18(28)19(30)20(16)31-23(22(21)35(38)39)41-14-15-7-6-10-33(15)4/h13,15H,6-12,14H2,1-5H3,(H,31,32)/t15-/m0/s1.
What are the key properties of 1-O-tert-butyl 4-O-methyl 4-[[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-nitroquinolin-4-yl]amino]piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-methyl 4-[[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-nitroquinolin-4-yl]amino]piperidine-1,4-dicarboxylate has a molecular weight of 674.95 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl 4-[[7-bromo-6-chloro-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-3-nitroquinolin-4-yl]amino]piperidine-1,4-dicarboxylate is sourced from PubChem (CID 158295017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).